[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-phosphonooxyphosphanium

C10H16N5O10P2+ — CID 78350453

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-phosphonooxyphosphanium
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P+](O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17,21-22H,1H2,(H3-,11,12,13,18,19,20)/p+1/t4-,6-,7-,10-/m1/s1
InChIKeyXKIBEBDODPORCC-KQYNXXCUSA-O
MW428.21 g/mol
LogP-2.18
Rot. Bonds6

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-phosphonooxyphosphanium

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-phosphonooxyphosphanium (PubChem CID 78350453) has the molecular formula C10H16N5O10P2+ and a molecular weight of 428.21 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-phosphonooxyphosphanium.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-phosphonooxyphosphanium
PubChem CID78350453
Molecular FormulaC10H16N5O10P2+
Molecular Weight428.21 g/mol
Exact Mass428.04
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-phosphonooxyphosphanium
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P+](O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17,21-22H,1H2,(H3-,11,12,13,18,19,20)/p+1/t4-,6-,7-,10-/m1/s1
InChIKeyXKIBEBDODPORCC-KQYNXXCUSA-O
XLogP-2.18
TPSA235.76 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500428.21
LogP ≤ 5-2.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-phosphonooxyphosphanium
CID 174086107
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
CID 131877550
CID 131877550
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
[(1S)-1-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid
CID 118472759
sodium;[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;dihydrate
CID 173169583
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;hydrate
CID 154804299
2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 75587303
CID 87536739
CID 87536739
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 67908290
[[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-phosphonooxyphosphanium?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-phosphonooxyphosphanium (CID 78350453) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-phosphonooxyphosphanium.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-phosphonooxyphosphanium?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-phosphonooxyphosphanium is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P+](O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-phosphonooxyphosphanium?
The InChIKey is XKIBEBDODPORCC-KQYNXXCUSA-O. The full InChI is InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17,21-22H,1H2,(H3-,11,12,13,18,19,20)/p+1/t4-,6-,7-,10-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-phosphonooxyphosphanium?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-phosphonooxyphosphanium has a molecular weight of 428.21 g/mol, XLogP of -2.18, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-phosphonooxyphosphanium is sourced from PubChem (CID 78350453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).