[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate

C17H21N6O15P3 — CID 172874567

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate
SMILESNc1nc2c(ncn2C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2OC(=O)c2ccccc2N)c(=O)[nH]1
InChIInChI=1S/C17H21N6O15P3/c18-8-4-2-1-3-7(8)16(26)36-12-11(24)9(5-34-40(30,31)38-41(32,33)37-39(27,28)29)35-15(12)23-6-20-10-13(23)21-17(19)22-14(10)25/h1-4,6,9,11-12,15,24H,5,18H2,(H,30,31)(H,32,33)(H2,27,28,29)(H3,19,21,22,25)
InChIKeySRQXCBVMVLZJMJ-UHFFFAOYSA-N
MW642.30 g/mol
LogP-0.89
Rot. Bonds10

About [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate

[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate (PubChem CID 172874567) has the molecular formula C17H21N6O15P3 and a molecular weight of 642.30 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate
PubChem CID172874567
Molecular FormulaC17H21N6O15P3
Molecular Weight642.30 g/mol
Exact Mass642.03
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate
SMILESNc1nc2c(ncn2C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2OC(=O)c2ccccc2N)c(=O)[nH]1
InChIInChI=1S/C17H21N6O15P3/c18-8-4-2-1-3-7(8)16(26)36-12-11(24)9(5-34-40(30,31)38-41(32,33)37-39(27,28)29)35-15(12)23-6-20-10-13(23)21-17(19)22-14(10)25/h1-4,6,9,11-12,15,24H,5,18H2,(H,30,31)(H,32,33)(H2,27,28,29)(H3,19,21,22,25)
InChIKeySRQXCBVMVLZJMJ-UHFFFAOYSA-N
XLogP-0.89
TPSA331.19 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.30
LogP ≤ 5-0.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate
CID 172873666
[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 170421052
[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] 2-(methylamino)benzoate
CID 163975717
[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-amino-5-chlorobenzoate
CID 172873717
[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169493975
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-(trifluoromethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 146192885
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 136663964
lithium;[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydride
CID 173096394
[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172873669
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135402016
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 135567316
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;azane
CID 137205854

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate (CID 172874567) is [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate is Nc1nc2c(ncn2C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2OC(=O)c2ccccc2N)c(=O)[nH]1.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate?
The InChIKey is SRQXCBVMVLZJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N6O15P3/c18-8-4-2-1-3-7(8)16(26)36-12-11(24)9(5-34-40(30,31)38-41(32,33)37-39(27,28)29)35-15(12)23-6-20-10-13(23)21-17(19)22-14(10)25/h1-4,6,9,11-12,15,24H,5,18H2,(H,30,31)(H,32,33)(H2,27,28,29)(H3,19,21,22,25).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate?
[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate has a molecular weight of 642.30 g/mol, XLogP of -0.89, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate is sourced from PubChem (CID 172874567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).