[(2R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl] dihydrogen phosphate

C10H12N5O8P — CID 137192397

IUPAC[(2R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl] dihydrogen phosphate
SMILESNc1nc2c(ncn2C(C=O)O[C@@H](C=O)COP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C10H12N5O8P/c11-10-13-8-7(9(18)14-10)12-4-15(8)6(2-17)23-5(1-16)3-22-24(19,20)21/h1-2,4-6H,3H2,(H2,19,20,21)(H3,11,13,14,18)/t5-,6?/m0/s1
InChIKeyTUZMWYKHGVHBFZ-ZBHICJROSA-N
MW361.21 g/mol
LogP-1.91
Rot. Bonds8

About [(2R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl] dihydrogen phosphate

[(2R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl] dihydrogen phosphate (PubChem CID 137192397) has the molecular formula C10H12N5O8P and a molecular weight of 361.21 g/mol. Its IUPAC name is [(2R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl] dihydrogen phosphate
PubChem CID137192397
Molecular FormulaC10H12N5O8P
Molecular Weight361.21 g/mol
Exact Mass361.04
IUPAC Name[(2R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl] dihydrogen phosphate
SMILESNc1nc2c(ncn2C(C=O)O[C@@H](C=O)COP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C10H12N5O8P/c11-10-13-8-7(9(18)14-10)12-4-15(8)6(2-17)23-5(1-16)3-22-24(19,20)21/h1-2,4-6H,3H2,(H2,19,20,21)(H3,11,13,14,18)/t5-,6?/m0/s1
InChIKeyTUZMWYKHGVHBFZ-ZBHICJROSA-N
XLogP-1.91
TPSA199.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 5-1.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135445733
[hydroxy-[(2S)-3-oxo-2-[(1R)-2-oxo-1-(6-oxo-1H-purin-9-yl)ethoxy]propoxy]phosphoryl] phosphono hydrogen phosphate
CID 136731271
2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one
CID 136669333
[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] methyl hydrogen phosphate
CID 137148831
2-amino-9-[1-[1-hydroxy-3-(phenylhydrazinylidene)propan-2-yl]oxy-2-(phenylhydrazinylidene)ethyl]-1H-purin-6-one
CID 135494965
2-amino-9-(1-hydroxypropyl)-1H-purin-6-one
CID 137154787
2-amino-9-(1-methoxyethyl)-1H-purin-6-one
CID 135996340
2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one
CID 136502764
[[(2R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135405034
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate
CID 176583496
[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-[[[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 136994055
[(2R,3S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 137350163

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl] dihydrogen phosphate (CID 137192397) is [(2R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl] dihydrogen phosphate is Nc1nc2c(ncn2C(C=O)O[C@@H](C=O)COP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [(2R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl] dihydrogen phosphate?
The InChIKey is TUZMWYKHGVHBFZ-ZBHICJROSA-N. The full InChI is InChI=1S/C10H12N5O8P/c11-10-13-8-7(9(18)14-10)12-4-15(8)6(2-17)23-5(1-16)3-22-24(19,20)21/h1-2,4-6H,3H2,(H2,19,20,21)(H3,11,13,14,18)/t5-,6?/m0/s1.
What are the key properties of [(2R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl] dihydrogen phosphate?
[(2R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl] dihydrogen phosphate has a molecular weight of 361.21 g/mol, XLogP of -1.91, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl] dihydrogen phosphate is sourced from PubChem (CID 137192397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).