[(2R,3S,5R)-5-(2-amino-6-propoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C13H20N5O7P — CID 137348508

IUPAC[(2R,3S,5R)-5-(2-amino-6-propoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCCCOc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIInChI=1S/C13H20N5O7P/c1-2-3-23-12-10-11(16-13(14)17-12)18(6-15-10)9-4-7(19)8(25-9)5-24-26(20,21)22/h6-9,19H,2-5H2,1H3,(H2,14,16,17)(H2,20,21,22)/t7-,8+,9+/m0/s1
InChIKeyKGDNBXAYKVVLQA-DJLDLDEBSA-N
MW389.31 g/mol
LogP-0.05
Rot. Bonds7

About [(2R,3S,5R)-5-(2-amino-6-propoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,5R)-5-(2-amino-6-propoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 137348508) has the molecular formula C13H20N5O7P and a molecular weight of 389.31 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2-amino-6-propoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(2-amino-6-propoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID137348508
Molecular FormulaC13H20N5O7P
Molecular Weight389.31 g/mol
Exact Mass389.11
IUPAC Name[(2R,3S,5R)-5-(2-amino-6-propoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCCCOc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIInChI=1S/C13H20N5O7P/c1-2-3-23-12-10-11(16-13(14)17-12)18(6-15-10)9-4-7(19)8(25-9)5-24-26(20,21)22/h6-9,19H,2-5H2,1H3,(H2,14,16,17)(H2,20,21,22)/t7-,8+,9+/m0/s1
InChIKeyKGDNBXAYKVVLQA-DJLDLDEBSA-N
XLogP-0.05
TPSA175.07 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[[5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 85319660
[(2R,3S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 102318272
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purine-2-carboxylic acid
CID 22837841
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 53466215
(2S,3R)-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154710689
CID 131880854
CID 131880854
[(2R,3S,5R)-5-(2-amino-6-ethoxy-8-tritiopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 11812507
[(2R,3S,5R)-5-[6-(ethylamino)-2-propylsulfanylpurin-9-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 139373200
[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135398614

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(2-amino-6-propoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-(2-amino-6-propoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 137348508) is [(2R,3S,5R)-5-(2-amino-6-propoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-(2-amino-6-propoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-(2-amino-6-propoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is CCCOc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1.
What is the InChIKey of [(2R,3S,5R)-5-(2-amino-6-propoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is KGDNBXAYKVVLQA-DJLDLDEBSA-N. The full InChI is InChI=1S/C13H20N5O7P/c1-2-3-23-12-10-11(16-13(14)17-12)18(6-15-10)9-4-7(19)8(25-9)5-24-26(20,21)22/h6-9,19H,2-5H2,1H3,(H2,14,16,17)(H2,20,21,22)/t7-,8+,9+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(2-amino-6-propoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-5-(2-amino-6-propoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 389.31 g/mol, XLogP of -0.05, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(2-amino-6-propoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 137348508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).