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Chemical ID: 4562722

C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)n2ccc(nc2=O)N)O)O

Chemical ID:

4562722

Name [?]:

2-[[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxyethyl-trimethyl-ammonium

SMILES [?]:

C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)n2ccc(nc2=O)N)O)O

InChi [?]:

InChI=1/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p-1

InChi Info:

AuxInfo=1/2/N:1,3,4,24,23,5,6,16,17,25,18,19,20,27,29,26,22,2,31,30,28,9,10,13,14,7,15,21,11,8,12/E:(1,2,3)(22,23)(24,25)/CRV:18+1,25-1/rA:31cCN+CCCCOPOO-OPOO-OCCCCCONCCCNCONOO/rB:s1;s2;s2;s2;s5;s6;s7;d8;s8;s8;s11;d12;s12;s12;s15;s16;s17;s18;s19;s17s20;s20;s22;d23;s24;d25;s22s26;d27;s25;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₅N₄O₁₁P_2-
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	6

ZAP Information [?]

Total:	-82.1666
Area:	663.4
Solvation:	-98.7516
Coulombic:	-86.1577

Bond Count [?]

All:	32
Single:	27
Double:	5
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	487.316
H-Bond Donors:	4
H-Bond Acceptors:	13
XLogP:	-6.33
LogP (Chemaxon):	-6.44

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value