[[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H16N5O13P3 — CID 14130517

IUPAC[[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16N5O13P3/c18-8-6(3-27-32(23,24)30-33(25,26)29-31(20,21)22)28-12(9(8)19)17-5-14-7-10-13-1-2-16(10)4-15-11(7)17/h1-2,4-6,8-9,12,18-19H,3H2,(H,23,24)(H,25,26)(H2,20,21,22)/t6-,8-,9-,12-/m1/s1
InChIKeyBKQZGVPRPNNNDW-WOUKDFQISA-N
MW531.20 g/mol
LogP-0.96
Rot. Bonds8

About [[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 14130517) has the molecular formula C12H16N5O13P3 and a molecular weight of 531.20 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID14130517
Molecular FormulaC12H16N5O13P3
Molecular Weight531.20 g/mol
Exact Mass531.00
IUPAC Name[[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H16N5O13P3/c18-8-6(3-27-32(23,24)30-33(25,26)29-31(20,21)22)28-12(9(8)19)17-5-14-7-10-13-1-2-16(10)4-15-11(7)17/h1-2,4-6,8-9,12,18-19H,3H2,(H,23,24)(H,25,26)(H2,20,21,22)/t6-,8-,9-,12-/m1/s1
InChIKeyBKQZGVPRPNNNDW-WOUKDFQISA-N
XLogP-0.96
TPSA257.52 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500531.20
LogP ≤ 5-0.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 14130517) is [[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is BKQZGVPRPNNNDW-WOUKDFQISA-N. The full InChI is InChI=1S/C12H16N5O13P3/c18-8-6(3-27-32(23,24)30-33(25,26)29-31(20,21)22)28-12(9(8)19)17-5-14-7-10-13-1-2-16(10)4-15-11(7)17/h1-2,4-6,8-9,12,18-19H,3H2,(H,23,24)(H,25,26)(H2,20,21,22)/t6-,8-,9-,12-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 531.20 g/mol, XLogP of -0.96, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 14130517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).