[(2S,3S,4R,5R)-4-hydroxy-3-methyl-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

C14H22N5O7P — CID 170196828

IUPAC[(2S,3S,4R,5R)-4-hydroxy-3-methyl-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCC(C)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](C)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C14H22N5O7P/c1-6(2)16-14-17-11-9(12(21)18-14)15-5-19(11)13-10(20)7(3)8(26-13)4-25-27(22,23)24/h5-8,10,13,20H,4H2,1-3H3,(H2,22,23,24)(H2,16,17,18,21)/t7-,8-,10-,13-/m1/s1
InChIKeyYCDDJBJRPLUBGP-ISDYYCSASA-N
MW403.33 g/mol
LogP-0.06
Rot. Bonds6

About [(2S,3S,4R,5R)-4-hydroxy-3-methyl-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

[(2S,3S,4R,5R)-4-hydroxy-3-methyl-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 170196828) has the molecular formula C14H22N5O7P and a molecular weight of 403.33 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4-hydroxy-3-methyl-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-4-hydroxy-3-methyl-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID170196828
Molecular FormulaC14H22N5O7P
Molecular Weight403.33 g/mol
Exact Mass403.13
IUPAC Name[(2S,3S,4R,5R)-4-hydroxy-3-methyl-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCC(C)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](C)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C14H22N5O7P/c1-6(2)16-14-17-11-9(12(21)18-14)15-5-19(11)13-10(20)7(3)8(26-13)4-25-27(22,23)24/h5-8,10,13,20H,4H2,1-3H3,(H2,22,23,24)(H2,16,17,18,21)/t7-,8-,10-,13-/m1/s1
InChIKeyYCDDJBJRPLUBGP-ISDYYCSASA-N
XLogP-0.06
TPSA171.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5R)-4-hydroxy-3-(methoxymethyl)-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
CID 170315120
[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620
CID 135887834
CID 135887834
[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155898219
6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-6-oxohexanoic acid
CID 135922976
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-oxo-2-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 136762852
azane;[5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135505135
[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(ethoxymethyl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 169308653
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal
CID 159614061
[[(2R,3S,4R,5R)-5-[2-(carbamoylamino)-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136749070
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 170905175

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4-hydroxy-3-methyl-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2S,3S,4R,5R)-4-hydroxy-3-methyl-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 170196828) is [(2S,3S,4R,5R)-4-hydroxy-3-methyl-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S,3S,4R,5R)-4-hydroxy-3-methyl-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S,3S,4R,5R)-4-hydroxy-3-methyl-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is CC(C)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](C)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of [(2S,3S,4R,5R)-4-hydroxy-3-methyl-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is YCDDJBJRPLUBGP-ISDYYCSASA-N. The full InChI is InChI=1S/C14H22N5O7P/c1-6(2)16-14-17-11-9(12(21)18-14)15-5-19(11)13-10(20)7(3)8(26-13)4-25-27(22,23)24/h5-8,10,13,20H,4H2,1-3H3,(H2,22,23,24)(H2,16,17,18,21)/t7-,8-,10-,13-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-4-hydroxy-3-methyl-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
[(2S,3S,4R,5R)-4-hydroxy-3-methyl-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 403.33 g/mol, XLogP of -0.06, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-4-hydroxy-3-methyl-5-[6-oxo-2-(propan-2-ylamino)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 170196828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).