[2-(6-amino-2-oxo-1H-purin-9-yl)-4-(methoxymethyl)oxetan-3-yl] dihydrogen phosphate

C10H14N5O7P — CID 170376918

IUPAC[2-(6-amino-2-oxo-1H-purin-9-yl)-4-(methoxymethyl)oxetan-3-yl] dihydrogen phosphate
SMILESCOCC1OC(n2cnc3c(N)[nH]c(=O)nc32)C1OP(=O)(O)O
InChIInChI=1S/C10H14N5O7P/c1-20-2-4-6(22-23(17,18)19)9(21-4)15-3-12-5-7(11)13-10(16)14-8(5)15/h3-4,6,9H,2H2,1H3,(H2,17,18,19)(H3,11,13,14,16)
InChIKeyXQZYHABCJUCYRI-UHFFFAOYSA-N
MW347.22 g/mol
LogP-1.28
Rot. Bonds5

About [2-(6-amino-2-oxo-1H-purin-9-yl)-4-(methoxymethyl)oxetan-3-yl] dihydrogen phosphate

[2-(6-amino-2-oxo-1H-purin-9-yl)-4-(methoxymethyl)oxetan-3-yl] dihydrogen phosphate (PubChem CID 170376918) has the molecular formula C10H14N5O7P and a molecular weight of 347.22 g/mol. Its IUPAC name is [2-(6-amino-2-oxo-1H-purin-9-yl)-4-(methoxymethyl)oxetan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-(6-amino-2-oxo-1H-purin-9-yl)-4-(methoxymethyl)oxetan-3-yl] dihydrogen phosphate
PubChem CID170376918
Molecular FormulaC10H14N5O7P
Molecular Weight347.22 g/mol
Exact Mass347.06
IUPAC Name[2-(6-amino-2-oxo-1H-purin-9-yl)-4-(methoxymethyl)oxetan-3-yl] dihydrogen phosphate
SMILESCOCC1OC(n2cnc3c(N)[nH]c(=O)nc32)C1OP(=O)(O)O
InChIInChI=1S/C10H14N5O7P/c1-20-2-4-6(22-23(17,18)19)9(21-4)15-3-12-5-7(11)13-10(16)14-8(5)15/h3-4,6,9H,2H2,1H3,(H2,17,18,19)(H3,11,13,14,16)
InChIKeyXQZYHABCJUCYRI-UHFFFAOYSA-N
XLogP-1.28
TPSA174.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 163578547
[(2R,3R,4R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(chloromethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 170458687
6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one
CID 59801633
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 137104151
[(2R,3S,4R,5R)-5-(6-amino-2-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate
CID 22794427
[(3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135625234
9-[(3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-6-oxo-1H-purine-2-diazonium
CID 162001492
CID 170845327
CID 170845327
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluorooxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 155784041
[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155898219
CID 137179828
CID 137179828

Frequently Asked Questions

What is the IUPAC name of [2-(6-amino-2-oxo-1H-purin-9-yl)-4-(methoxymethyl)oxetan-3-yl] dihydrogen phosphate?
The IUPAC name of [2-(6-amino-2-oxo-1H-purin-9-yl)-4-(methoxymethyl)oxetan-3-yl] dihydrogen phosphate (CID 170376918) is [2-(6-amino-2-oxo-1H-purin-9-yl)-4-(methoxymethyl)oxetan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [2-(6-amino-2-oxo-1H-purin-9-yl)-4-(methoxymethyl)oxetan-3-yl] dihydrogen phosphate?
The canonical SMILES for [2-(6-amino-2-oxo-1H-purin-9-yl)-4-(methoxymethyl)oxetan-3-yl] dihydrogen phosphate is COCC1OC(n2cnc3c(N)[nH]c(=O)nc32)C1OP(=O)(O)O.
What is the InChIKey of [2-(6-amino-2-oxo-1H-purin-9-yl)-4-(methoxymethyl)oxetan-3-yl] dihydrogen phosphate?
The InChIKey is XQZYHABCJUCYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N5O7P/c1-20-2-4-6(22-23(17,18)19)9(21-4)15-3-12-5-7(11)13-10(16)14-8(5)15/h3-4,6,9H,2H2,1H3,(H2,17,18,19)(H3,11,13,14,16).
What are the key properties of [2-(6-amino-2-oxo-1H-purin-9-yl)-4-(methoxymethyl)oxetan-3-yl] dihydrogen phosphate?
[2-(6-amino-2-oxo-1H-purin-9-yl)-4-(methoxymethyl)oxetan-3-yl] dihydrogen phosphate has a molecular weight of 347.22 g/mol, XLogP of -1.28, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-2-oxo-1H-purin-9-yl)-4-(methoxymethyl)oxetan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 170376918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).