[(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C11H16N5O7P — CID 59960729

IUPAC[(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNc1ncnc2c1ncn2C[C@@H]1O[C@H](COP(=O)(O)O)C(O)C1O
InChIInChI=1S/C11H16N5O7P/c12-10-7-11(14-3-13-10)16(4-15-7)1-5-8(17)9(18)6(23-5)2-22-24(19,20)21/h3-6,8-9,17-18H,1-2H2,(H2,12,13,14)(H2,19,20,21)/t5-,6+,8?,9?/m0/s1
InChIKeyYKCGTJGNKVVHOU-LNWAWGKBSA-N
MW361.25 g/mol
LogP-1.99
Rot. Bonds5

About [(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 59960729) has the molecular formula C11H16N5O7P and a molecular weight of 361.25 g/mol. Its IUPAC name is [(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID59960729
Molecular FormulaC11H16N5O7P
Molecular Weight361.25 g/mol
Exact Mass361.08
IUPAC Name[(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNc1ncnc2c1ncn2C[C@@H]1O[C@H](COP(=O)(O)O)C(O)C1O
InChIInChI=1S/C11H16N5O7P/c12-10-7-11(14-3-13-10)16(4-15-7)1-5-8(17)9(18)6(23-5)2-22-24(19,20)21/h3-6,8-9,17-18H,1-2H2,(H2,12,13,14)(H2,19,20,21)/t5-,6+,8?,9?/m0/s1
InChIKeyYKCGTJGNKVVHOU-LNWAWGKBSA-N
XLogP-1.99
TPSA186.07 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 5-1.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
CID 131877550
CID 131877550
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
(2R,3S,4S,5S)-2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11507438
sodium;[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;dihydrate
CID 173169583
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;hydrate
CID 154804299
CID 87536739
CID 87536739
[3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 5229910
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57357944
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 14474987
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 172638487
[[(2R,3S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138660451

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 59960729) is [(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is Nc1ncnc2c1ncn2C[C@@H]1O[C@H](COP(=O)(O)O)C(O)C1O.
What is the InChIKey of [(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is YKCGTJGNKVVHOU-LNWAWGKBSA-N. The full InChI is InChI=1S/C11H16N5O7P/c12-10-7-11(14-3-13-10)16(4-15-7)1-5-8(17)9(18)6(23-5)2-22-24(19,20)21/h3-6,8-9,17-18H,1-2H2,(H2,12,13,14)(H2,19,20,21)/t5-,6+,8?,9?/m0/s1.
What are the key properties of [(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 361.25 g/mol, XLogP of -1.99, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 59960729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).