[[(1R,2R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H18N5O12P3 — CID 154937440

IUPAC[[(1R,2R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](CO)[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C12H18N5O12P3/c1-5-7(3-27-31(23,24)29-32(25,26)28-30(20,21)22)6(2-18)9(5)17-4-14-8-10(17)15-12(13)16-11(8)19/h4,6-7,9,18H,1-3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t6-,7+,9-/m1/s1
InChIKeyVUEDDSJVKJYYHK-BKPPORCPSA-N
MW517.22 g/mol
LogP-0.62
Rot. Bonds9

About [[(1R,2R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1R,2R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 154937440) has the molecular formula C12H18N5O12P3 and a molecular weight of 517.22 g/mol. Its IUPAC name is [[(1R,2R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(1R,2R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID154937440
Molecular FormulaC12H18N5O12P3
Molecular Weight517.22 g/mol
Exact Mass517.02
IUPAC Name[[(1R,2R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](CO)[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C12H18N5O12P3/c1-5-7(3-27-31(23,24)29-32(25,26)28-30(20,21)22)6(2-18)9(5)17-4-14-8-10(17)15-12(13)16-11(8)19/h4,6-7,9,18H,1-3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t6-,7+,9-/m1/s1
InChIKeyVUEDDSJVKJYYHK-BKPPORCPSA-N
XLogP-0.62
TPSA269.64 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500517.22
LogP ≤ 5-0.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[[(1S,2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135505840
[[(1R,2R,3S)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 156903537
[[(1R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 147435465
[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169493975
[[(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
[[(2S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136722914
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 136663964
lithium;[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydride
CID 173096394
[(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

Frequently Asked Questions

What is the IUPAC name of [[(1R,2R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(1R,2R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 154937440) is [[(1R,2R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(1R,2R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(1R,2R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](CO)[C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [[(1R,2R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is VUEDDSJVKJYYHK-BKPPORCPSA-N. The full InChI is InChI=1S/C12H18N5O12P3/c1-5-7(3-27-31(23,24)29-32(25,26)28-30(20,21)22)6(2-18)9(5)17-4-14-8-10(17)15-12(13)16-11(8)19/h4,6-7,9,18H,1-3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t6-,7+,9-/m1/s1.
What are the key properties of [[(1R,2R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(1R,2R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 517.22 g/mol, XLogP of -0.62, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,2R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 154937440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).