[[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-[6-(methylamino)hexyl]phosphonamidic acid

C17H32N7O12P3 — CID 176826330

IUPAC[[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-[6-(methylamino)hexyl]phosphonamidic acid
SMILESCNCCCCCCNP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C17H32N7O12P3/c1-19-6-4-2-3-5-7-23-37(27,28)35-39(31,32)36-38(29,30)33-8-11-13(25)14(26)17(34-11)24-10-22-12-15(18)20-9-21-16(12)24/h9-11,13-14,17,19,25-26H,2-8H2,1H3,(H,29,30)(H,31,32)(H2,18,20,21)(H2,23,27,28)/t11-,13?,14?,17-/m1/s1
InChIKeyYGAVGRCLBOINTN-PKNZVCHQSA-N
MW619.40 g/mol
LogP-0.25
Rot. Bonds16

About [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-[6-(methylamino)hexyl]phosphonamidic acid

[[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-[6-(methylamino)hexyl]phosphonamidic acid (PubChem CID 176826330) has the molecular formula C17H32N7O12P3 and a molecular weight of 619.40 g/mol. Its IUPAC name is [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-[6-(methylamino)hexyl]phosphonamidic acid.

Molecular Properties

Compound Name[[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-[6-(methylamino)hexyl]phosphonamidic acid
PubChem CID176826330
Molecular FormulaC17H32N7O12P3
Molecular Weight619.40 g/mol
Exact Mass619.13
IUPAC Name[[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-[6-(methylamino)hexyl]phosphonamidic acid
SMILESCNCCCCCCNP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C17H32N7O12P3/c1-19-6-4-2-3-5-7-23-37(27,28)35-39(31,32)36-38(29,30)33-8-11-13(25)14(26)17(34-11)24-10-22-12-15(18)20-9-21-16(12)24/h9-11,13-14,17,19,25-26H,2-8H2,1H3,(H,29,30)(H,31,32)(H2,18,20,21)(H2,23,27,28)/t11-,13?,14?,17-/m1/s1
InChIKeyYGAVGRCLBOINTN-PKNZVCHQSA-N
XLogP-0.25
TPSA282.96 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.40
LogP ≤ 5-0.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-[6-(methylamino)hexyl]phosphonamidic acid with MolForge

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Related Compounds

CID 172640163
CID 172640163
[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-but-3-ynylphosphonamidic acid
CID 45271110
[[(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
[[(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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N'-methylpropane-1,3-diamine
CID 67827993
[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[6-(methylamino)hexoxy]phosphoryl] hydrogen phosphate
CID 154589591
[[(2R,3R,5R)-3,4-dihydroxy-5-[6-[6-(methylamino)hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 154589639
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 122551605
[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 89379870
CID 11593413
CID 11593413

Frequently Asked Questions

What is the IUPAC name of [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-[6-(methylamino)hexyl]phosphonamidic acid?
The IUPAC name of [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-[6-(methylamino)hexyl]phosphonamidic acid (CID 176826330) is [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-[6-(methylamino)hexyl]phosphonamidic acid.
What is the SMILES notation for [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-[6-(methylamino)hexyl]phosphonamidic acid?
The canonical SMILES for [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-[6-(methylamino)hexyl]phosphonamidic acid is CNCCCCCCNP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1O.
What is the InChIKey of [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-[6-(methylamino)hexyl]phosphonamidic acid?
The InChIKey is YGAVGRCLBOINTN-PKNZVCHQSA-N. The full InChI is InChI=1S/C17H32N7O12P3/c1-19-6-4-2-3-5-7-23-37(27,28)35-39(31,32)36-38(29,30)33-8-11-13(25)14(26)17(34-11)24-10-22-12-15(18)20-9-21-16(12)24/h9-11,13-14,17,19,25-26H,2-8H2,1H3,(H,29,30)(H,31,32)(H2,18,20,21)(H2,23,27,28)/t11-,13?,14?,17-/m1/s1.
What are the key properties of [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-[6-(methylamino)hexyl]phosphonamidic acid?
[[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-[6-(methylamino)hexyl]phosphonamidic acid has a molecular weight of 619.40 g/mol, XLogP of -0.25, 16 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-[6-(methylamino)hexyl]phosphonamidic acid is sourced from PubChem (CID 176826330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).