[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate

C12H17N5O7P- — CID 135990397

IUPAC[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate
SMILESCOC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H]1OP(=O)([O-])OC
InChIInChI=1S/C12H18N5O7P/c1-21-4-7-6(24-25(19,20)22-2)3-8(23-7)17-5-14-9-10(17)15-12(13)16-11(9)18/h5-8H,3-4H2,1-2H3,(H,19,20)(H3,13,15,16,18)/p-1/t6-,7-,8-/m1/s1
InChIKeyKMQRETVNRLNEFD-BWZBUEFSSA-M
MW374.27 g/mol
LogP-0.86
Rot. Bonds6

About [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate

[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate (PubChem CID 135990397) has the molecular formula C12H17N5O7P- and a molecular weight of 374.27 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate
PubChem CID135990397
Molecular FormulaC12H17N5O7P-
Molecular Weight374.27 g/mol
Exact Mass374.09
IUPAC Name[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate
SMILESCOC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H]1OP(=O)([O-])OC
InChIInChI=1S/C12H18N5O7P/c1-21-4-7-6(24-25(19,20)22-2)3-8(23-7)17-5-14-9-10(17)15-12(13)16-11(9)18/h5-8H,3-4H2,1-2H3,(H,19,20)(H3,13,15,16,18)/p-1/t6-,7-,8-/m1/s1
InChIKeyKMQRETVNRLNEFD-BWZBUEFSSA-M
XLogP-0.86
TPSA166.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.27
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate with MolForge

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Related Compounds

[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 137104151
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
CID 136630273
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
CID 135990398
2-amino-9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one
CID 166508373
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] phosphate;carbanylium
CID 158681181
2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 177435882
[(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 136842941
2-amino-9-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinoselenoyl]oxymethyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 137279639
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluorooxolan-2-yl]methyl 2-methoxyacetate
CID 135794693
sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 155888686
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (2-chlorophenyl) phosphate
CID 135610539

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate?
The IUPAC name of [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate (CID 135990397) is [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate.
What is the SMILES notation for [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate?
The canonical SMILES for [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate is COC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H]1OP(=O)([O-])OC.
What is the InChIKey of [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate?
The InChIKey is KMQRETVNRLNEFD-BWZBUEFSSA-M. The full InChI is InChI=1S/C12H18N5O7P/c1-21-4-7-6(24-25(19,20)22-2)3-8(23-7)17-5-14-9-10(17)15-12(13)16-11(9)18/h5-8H,3-4H2,1-2H3,(H,19,20)(H3,13,15,16,18)/p-1/t6-,7-,8-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate?
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate has a molecular weight of 374.27 g/mol, XLogP of -0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate is sourced from PubChem (CID 135990397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).