[[(2S,3S,5S)-5-(7,9a-dihydroimidazo[2,1-f]purin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H18N5O13P3 — CID 90824545

IUPAC[[(2S,3S,5S)-5-(7,9a-dihydroimidazo[2,1-f]purin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c2N=CN2CC=NC32)C(O)[C@@H]1O
InChIInChI=1S/C12H18N5O13P3/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/h1,4-6,8-10,12,18-19H,2-3H2,(H,23,24)(H,25,26)(H2,20,21,22)/t6-,8+,9?,10?,12-/m0/s1
InChIKeyFRQMOJHNALSABR-KJIVBHGCSA-N
MW533.22 g/mol
LogP-1.10
Rot. Bonds8

About [[(2S,3S,5S)-5-(7,9a-dihydroimidazo[2,1-f]purin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,3S,5S)-5-(7,9a-dihydroimidazo[2,1-f]purin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 90824545) has the molecular formula C12H18N5O13P3 and a molecular weight of 533.22 g/mol. Its IUPAC name is [[(2S,3S,5S)-5-(7,9a-dihydroimidazo[2,1-f]purin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2S,3S,5S)-5-(7,9a-dihydroimidazo[2,1-f]purin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID90824545
Molecular FormulaC12H18N5O13P3
Molecular Weight533.22 g/mol
Exact Mass533.01
IUPAC Name[[(2S,3S,5S)-5-(7,9a-dihydroimidazo[2,1-f]purin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c2N=CN2CC=NC32)C(O)[C@@H]1O
InChIInChI=1S/C12H18N5O13P3/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/h1,4-6,8-10,12,18-19H,2-3H2,(H,23,24)(H,25,26)(H2,20,21,22)/t6-,8+,9?,10?,12-/m0/s1
InChIKeyFRQMOJHNALSABR-KJIVBHGCSA-N
XLogP-1.10
TPSA255.29 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500533.22
LogP ≤ 5-1.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3S,4R,5R)-5-[(6R)-6-amino-3,6-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122705806
[(2R,5R)-3,4-dihydroxy-5-(6-hydroxy-1-methyl-6H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 57295377
[[(2R,3R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172677306
[[(2R,3R,5R)-3,4-dihydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123833289
[[(2R,4S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159608529
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71776356
[[(2R,4R)-5-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 6852028
[[(2R,3S,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90218036

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,5S)-5-(7,9a-dihydroimidazo[2,1-f]purin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2S,3S,5S)-5-(7,9a-dihydroimidazo[2,1-f]purin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 90824545) is [[(2S,3S,5S)-5-(7,9a-dihydroimidazo[2,1-f]purin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2S,3S,5S)-5-(7,9a-dihydroimidazo[2,1-f]purin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2S,3S,5S)-5-(7,9a-dihydroimidazo[2,1-f]purin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c2N=CN2CC=NC32)C(O)[C@@H]1O.
What is the InChIKey of [[(2S,3S,5S)-5-(7,9a-dihydroimidazo[2,1-f]purin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is FRQMOJHNALSABR-KJIVBHGCSA-N. The full InChI is InChI=1S/C12H18N5O13P3/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/h1,4-6,8-10,12,18-19H,2-3H2,(H,23,24)(H,25,26)(H2,20,21,22)/t6-,8+,9?,10?,12-/m0/s1.
What are the key properties of [[(2S,3S,5S)-5-(7,9a-dihydroimidazo[2,1-f]purin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2S,3S,5S)-5-(7,9a-dihydroimidazo[2,1-f]purin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 533.22 g/mol, XLogP of -1.10, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,5S)-5-(7,9a-dihydroimidazo[2,1-f]purin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 90824545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).