[[(2R,3S,4R)-5-[8-(6-acetamidohexylamino)-6-aminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C18H32N7O14P3 — CID 46876154

IUPAC[[(2R,3S,4R)-5-[8-(6-acetamidohexylamino)-6-aminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC(=O)NCCCCCCNc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H32N7O14P3/c1-10(26)20-6-4-2-3-5-7-21-18-24-12-15(19)22-9-23-16(12)25(18)17-14(28)13(27)11(37-17)8-36-41(32,33)39-42(34,35)38-40(29,30)31/h9,11,13-14,17,27-28H,2-8H2,1H3,(H,20,26)(H,21,24)(H,32,33)(H,34,35)(H2,19,22,23)(H2,29,30,31)/t11-,13-,14-,17?/m1/s1
InChIKeyGTRXXVPHLGPLMU-IKYDMHQPSA-N
MW663.41 g/mol
LogP-0.52
Rot. Bonds16

About [[(2R,3S,4R)-5-[8-(6-acetamidohexylamino)-6-aminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R)-5-[8-(6-acetamidohexylamino)-6-aminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 46876154) has the molecular formula C18H32N7O14P3 and a molecular weight of 663.41 g/mol. Its IUPAC name is [[(2R,3S,4R)-5-[8-(6-acetamidohexylamino)-6-aminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R)-5-[8-(6-acetamidohexylamino)-6-aminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID46876154
Molecular FormulaC18H32N7O14P3
Molecular Weight663.41 g/mol
Exact Mass663.12
IUPAC Name[[(2R,3S,4R)-5-[8-(6-acetamidohexylamino)-6-aminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC(=O)NCCCCCCNc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H32N7O14P3/c1-10(26)20-6-4-2-3-5-7-21-18-24-12-15(19)22-9-23-16(12)25(18)17-14(28)13(27)11(37-17)8-36-41(32,33)39-42(34,35)38-40(29,30)31/h9,11,13-14,17,27-28H,2-8H2,1H3,(H,20,26)(H,21,24)(H,32,33)(H,34,35)(H2,19,22,23)(H2,29,30,31)/t11-,13-,14-,17?/m1/s1
InChIKeyGTRXXVPHLGPLMU-IKYDMHQPSA-N
XLogP-0.52
TPSA320.26 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.41
LogP ≤ 5-0.52
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(2R,3S,4R)-5-[8-(6-acetamidohexylamino)-6-aminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-5-[6-amino-8-[4-[(2-iodoacetyl)amino]butylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118718991
[(2R,3S,4R,5R)-5-[6-amino-8-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 12797871
[5-[6-amino-8-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 78065510
[[(2R,3S,4R)-5-[6-amino-8-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate
CID 46876560
[(2R,3S,4R,5R)-5-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 90680272
[[(2R,3R,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172677299
[(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 46873840
[[(2R,3S,4R,5R)-5-(6-amino-8-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90655750
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R)-5-[8-(6-acetamidohexylamino)-6-aminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R)-5-[8-(6-acetamidohexylamino)-6-aminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 46876154) is [[(2R,3S,4R)-5-[8-(6-acetamidohexylamino)-6-aminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R)-5-[8-(6-acetamidohexylamino)-6-aminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R)-5-[8-(6-acetamidohexylamino)-6-aminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(=O)NCCCCCCNc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [[(2R,3S,4R)-5-[8-(6-acetamidohexylamino)-6-aminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is GTRXXVPHLGPLMU-IKYDMHQPSA-N. The full InChI is InChI=1S/C18H32N7O14P3/c1-10(26)20-6-4-2-3-5-7-21-18-24-12-15(19)22-9-23-16(12)25(18)17-14(28)13(27)11(37-17)8-36-41(32,33)39-42(34,35)38-40(29,30)31/h9,11,13-14,17,27-28H,2-8H2,1H3,(H,20,26)(H,21,24)(H,32,33)(H,34,35)(H2,19,22,23)(H2,29,30,31)/t11-,13-,14-,17?/m1/s1.
What are the key properties of [[(2R,3S,4R)-5-[8-(6-acetamidohexylamino)-6-aminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,4R)-5-[8-(6-acetamidohexylamino)-6-aminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 663.41 g/mol, XLogP of -0.52, 16 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R)-5-[8-(6-acetamidohexylamino)-6-aminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 46876154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).