[(5R)-5-(2-amino-6-methyl-4,7-dioxo-3H-pteridin-8-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C12H16N5O8P — CID 137348489

IUPAC[(5R)-5-(2-amino-6-methyl-4,7-dioxo-3H-pteridin-8-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCc1nc2c(=O)[nH]c(N)nc2n([C@H]2CC(O)C(COP(=O)(O)O)O2)c1=O
InChIInChI=1S/C12H16N5O8P/c1-4-11(20)17(9-8(14-4)10(19)16-12(13)15-9)7-2-5(18)6(25-7)3-24-26(21,22)23/h5-7,18H,2-3H2,1H3,(H2,21,22,23)(H3,13,15,16,19)/t5?,6?,7-/m1/s1
InChIKeyZHNPRYPLFLWMLI-KPGICGJXSA-N
MW389.26 g/mol
LogP-1.87
Rot. Bonds4

About [(5R)-5-(2-amino-6-methyl-4,7-dioxo-3H-pteridin-8-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(5R)-5-(2-amino-6-methyl-4,7-dioxo-3H-pteridin-8-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 137348489) has the molecular formula C12H16N5O8P and a molecular weight of 389.26 g/mol. Its IUPAC name is [(5R)-5-(2-amino-6-methyl-4,7-dioxo-3H-pteridin-8-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(5R)-5-(2-amino-6-methyl-4,7-dioxo-3H-pteridin-8-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID137348489
Molecular FormulaC12H16N5O8P
Molecular Weight389.26 g/mol
Exact Mass389.07
IUPAC Name[(5R)-5-(2-amino-6-methyl-4,7-dioxo-3H-pteridin-8-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCc1nc2c(=O)[nH]c(N)nc2n([C@H]2CC(O)C(COP(=O)(O)O)O2)c1=O
InChIInChI=1S/C12H16N5O8P/c1-4-11(20)17(9-8(14-4)10(19)16-12(13)15-9)7-2-5(18)6(25-7)3-24-26(21,22)23/h5-7,18H,2-3H2,1H3,(H2,21,22,23)(H3,13,15,16,19)/t5?,6?,7-/m1/s1
InChIKeyZHNPRYPLFLWMLI-KPGICGJXSA-N
XLogP-1.87
TPSA202.88 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 5-1.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(5R)-5-(2-amino-6-methyl-4,7-dioxo-3H-pteridin-8-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate with MolForge

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Related Compounds

sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 155888686
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphono hydrogen phosphate
CID 171382155
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 135797841
[(2R,3S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 137350163
[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174751949
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
sodium;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;hydrate
CID 135705227
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methyl dihydrogen phosphate
CID 22836097
[(2R,3S)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135625257
[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 135616723

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-(2-amino-6-methyl-4,7-dioxo-3H-pteridin-8-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(5R)-5-(2-amino-6-methyl-4,7-dioxo-3H-pteridin-8-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 137348489) is [(5R)-5-(2-amino-6-methyl-4,7-dioxo-3H-pteridin-8-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(5R)-5-(2-amino-6-methyl-4,7-dioxo-3H-pteridin-8-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(5R)-5-(2-amino-6-methyl-4,7-dioxo-3H-pteridin-8-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is Cc1nc2c(=O)[nH]c(N)nc2n([C@H]2CC(O)C(COP(=O)(O)O)O2)c1=O.
What is the InChIKey of [(5R)-5-(2-amino-6-methyl-4,7-dioxo-3H-pteridin-8-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is ZHNPRYPLFLWMLI-KPGICGJXSA-N. The full InChI is InChI=1S/C12H16N5O8P/c1-4-11(20)17(9-8(14-4)10(19)16-12(13)15-9)7-2-5(18)6(25-7)3-24-26(21,22)23/h5-7,18H,2-3H2,1H3,(H2,21,22,23)(H3,13,15,16,19)/t5?,6?,7-/m1/s1.
What are the key properties of [(5R)-5-(2-amino-6-methyl-4,7-dioxo-3H-pteridin-8-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(5R)-5-(2-amino-6-methyl-4,7-dioxo-3H-pteridin-8-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 389.26 g/mol, XLogP of -1.87, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-(2-amino-6-methyl-4,7-dioxo-3H-pteridin-8-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 137348489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).