[3-[(3R,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-[(2S)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid

C14H22N6O10P2 — CID 135567138

IUPAC[3-[(3R,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-[(2S)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid
SMILESNc1nc2c(ncn2[C@@H]2CN(C(=O)CCP(=O)(O)O)C[C@H]2OC[C@@H](O)P(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C14H22N6O10P2/c15-14-17-12-11(13(23)18-14)16-6-20(12)7-3-19(9(21)1-2-31(24,25)26)4-8(7)30-5-10(22)32(27,28)29/h6-8,10,22H,1-5H2,(H2,24,25,26)(H2,27,28,29)(H3,15,17,18,23)/t7-,8-,10+/m1/s1
InChIKeyRBYFDIJTTUISNF-MRTMQBJTSA-N
MW496.31 g/mol
LogP-2.47
Rot. Bonds8

About [3-[(3R,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-[(2S)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid

[3-[(3R,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-[(2S)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid (PubChem CID 135567138) has the molecular formula C14H22N6O10P2 and a molecular weight of 496.31 g/mol. Its IUPAC name is [3-[(3R,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-[(2S)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-[(3R,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-[(2S)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid
PubChem CID135567138
Molecular FormulaC14H22N6O10P2
Molecular Weight496.31 g/mol
Exact Mass496.09
IUPAC Name[3-[(3R,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-[(2S)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid
SMILESNc1nc2c(ncn2[C@@H]2CN(C(=O)CCP(=O)(O)O)C[C@H]2OC[C@@H](O)P(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C14H22N6O10P2/c15-14-17-12-11(13(23)18-14)16-6-20(12)7-3-19(9(21)1-2-31(24,25)26)4-8(7)30-5-10(22)32(27,28)29/h6-8,10,22H,1-5H2,(H2,24,25,26)(H2,27,28,29)(H3,15,17,18,23)/t7-,8-,10+/m1/s1
InChIKeyRBYFDIJTTUISNF-MRTMQBJTSA-N
XLogP-2.47
TPSA254.42 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.31
LogP ≤ 5-2.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3-[(3R,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-[(2S)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid with MolForge

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Related Compounds

Guanosine Diphosphate
CID 135398619
Guanosine Triphosphate
CID 135398633
Guanosine Monophosphate
CID 135398631
Inosine Diphosphate
CID 135398651
dGTP
CID 135398599
2'-Gmp
CID 135460966
2'-Deoxyguanosine-5'-Diphosphate
CID 135398595
P-((2-(2-Amino-1,6-dihydro-6-oxo-9H-purin-9-yl)ethoxy)methyl)phosphonic acid
CID 135409438
5'-O-[(phosphonatooxy)phosphinato]guanosine
CID 135398618
Inosine Triphosphate
CID 135398643
3'-Gmp
CID 135398727
Guanosine 5'-(Beta,Gamma-Imido)Triphosphate
CID 135403657

Frequently Asked Questions

What is the IUPAC name of [3-[(3R,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-[(2S)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid?
The IUPAC name of [3-[(3R,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-[(2S)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid (CID 135567138) is [3-[(3R,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-[(2S)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid.
What is the SMILES notation for [3-[(3R,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-[(2S)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid?
The canonical SMILES for [3-[(3R,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-[(2S)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid is Nc1nc2c(ncn2[C@@H]2CN(C(=O)CCP(=O)(O)O)C[C@H]2OC[C@@H](O)P(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [3-[(3R,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-[(2S)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid?
The InChIKey is RBYFDIJTTUISNF-MRTMQBJTSA-N. The full InChI is InChI=1S/C14H22N6O10P2/c15-14-17-12-11(13(23)18-14)16-6-20(12)7-3-19(9(21)1-2-31(24,25)26)4-8(7)30-5-10(22)32(27,28)29/h6-8,10,22H,1-5H2,(H2,24,25,26)(H2,27,28,29)(H3,15,17,18,23)/t7-,8-,10+/m1/s1.
What are the key properties of [3-[(3R,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-[(2S)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid?
[3-[(3R,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-[(2S)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid has a molecular weight of 496.31 g/mol, XLogP of -2.47, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-[(2S)-2-hydroxy-2-phosphonoethoxy]pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid is sourced from PubChem (CID 135567138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).