[2-[(3S,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-trihydroxyphosphanium

C11H16N6O6P+ — CID 137160075

IUPAC[2-[(3S,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-trihydroxyphosphanium
SMILESNc1nc2c(ncn2[C@H]2CN(C(=O)C[P+](O)(O)O)C[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H15N6O6P/c12-11-14-9-8(10(20)15-11)13-4-17(9)5-1-16(2-6(5)18)7(19)3-24(21,22)23/h4-6,18,21-23H,1-3H2,(H2-,12,14,15,20)/p+1/t5-,6+/m0/s1
InChIKeyXXUNJVUDIBRIMK-NTSWFWBYSA-O
MW359.26 g/mol
LogP-2.81
Rot. Bonds3

About [2-[(3S,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-trihydroxyphosphanium

[2-[(3S,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-trihydroxyphosphanium (PubChem CID 137160075) has the molecular formula C11H16N6O6P+ and a molecular weight of 359.26 g/mol. Its IUPAC name is [2-[(3S,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-trihydroxyphosphanium.

Molecular Properties

Compound Name[2-[(3S,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-trihydroxyphosphanium
PubChem CID137160075
Molecular FormulaC11H16N6O6P+
Molecular Weight359.26 g/mol
Exact Mass359.09
IUPAC Name[2-[(3S,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-trihydroxyphosphanium
SMILESNc1nc2c(ncn2[C@H]2CN(C(=O)C[P+](O)(O)O)C[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H15N6O6P/c12-11-14-9-8(10(20)15-11)13-4-17(9)5-1-16(2-6(5)18)7(19)3-24(21,22)23/h4-6,18,21-23H,1-3H2,(H2-,12,14,15,20)/p+1/t5-,6+/m0/s1
InChIKeyXXUNJVUDIBRIMK-NTSWFWBYSA-O
XLogP-2.81
TPSA190.82 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.26
LogP ≤ 5-2.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one
CID 135439454
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 135936945
2-amino-9-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 136880790
2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
CID 135456714
2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one
CID 136669333
2-amino-9-[4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
CID 135841589
2-amino-9-[(1R,2R,3S,4R)-2,4-difluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 135966920
2-amino-9-[(1S,2S,3S,4S)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 135845086
2-amino-9-[(2R,4S,5S)-5-[amino(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 175719934
2-amino-9-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135742598
2-amino-9-[5-(1,2-dihydroxyethyl)oxolan-2-yl]-1H-purin-6-one
CID 139569790
2-amino-9-cyclopentyl-1H-purin-6-one
CID 135408673

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-trihydroxyphosphanium?
The IUPAC name of [2-[(3S,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-trihydroxyphosphanium (CID 137160075) is [2-[(3S,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-trihydroxyphosphanium.
What is the SMILES notation for [2-[(3S,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-trihydroxyphosphanium?
The canonical SMILES for [2-[(3S,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-trihydroxyphosphanium is Nc1nc2c(ncn2[C@H]2CN(C(=O)C[P+](O)(O)O)C[C@H]2O)c(=O)[nH]1.
What is the InChIKey of [2-[(3S,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-trihydroxyphosphanium?
The InChIKey is XXUNJVUDIBRIMK-NTSWFWBYSA-O. The full InChI is InChI=1S/C11H15N6O6P/c12-11-14-9-8(10(20)15-11)13-4-17(9)5-1-16(2-6(5)18)7(19)3-24(21,22)23/h4-6,18,21-23H,1-3H2,(H2-,12,14,15,20)/p+1/t5-,6+/m0/s1.
What are the key properties of [2-[(3S,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-trihydroxyphosphanium?
[2-[(3S,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-trihydroxyphosphanium has a molecular weight of 359.26 g/mol, XLogP of -2.81, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,4R)-3-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-trihydroxyphosphanium is sourced from PubChem (CID 137160075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).