[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-trihydroxyphosphanium

C10H17N5O12P3+ — CID 46905539

IUPAC[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-trihydroxyphosphanium
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CP(=O)(O)OP(=O)(O)O[P+](O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H16N5O12P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-28(18,19)26-30(23,24)27-29(20,21)22/h2-4,6-7,10,16-17,20-22H,1H2,(H3-,11,12,13,18,19,23,24)/p+1/t4-,6-,7-,10-/m1/s1
InChIKeyBUMCUBXDYOPKAD-KQYNXXCUSA-O
MW492.19 g/mol
LogP-2.00
Rot. Bonds7

About [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-trihydroxyphosphanium

[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-trihydroxyphosphanium (PubChem CID 46905539) has the molecular formula C10H17N5O12P3+ and a molecular weight of 492.19 g/mol. Its IUPAC name is [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-trihydroxyphosphanium.

Molecular Properties

Compound Name[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-trihydroxyphosphanium
PubChem CID46905539
Molecular FormulaC10H17N5O12P3+
Molecular Weight492.19 g/mol
Exact Mass492.01
IUPAC Name[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-trihydroxyphosphanium
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CP(=O)(O)OP(=O)(O)O[P+](O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H16N5O12P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-28(18,19)26-30(23,24)27-29(20,21)22/h2-4,6-7,10,16-17,20-22H,1H2,(H3-,11,12,13,18,19,23,24)/p+1/t4-,6-,7-,10-/m1/s1
InChIKeyBUMCUBXDYOPKAD-KQYNXXCUSA-O
XLogP-2.00
TPSA273.06 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500492.19
LogP ≤ 5-2.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

CID 172640163
CID 172640163
CID 131877550
CID 131877550
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502
2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl dihydrogen phosphate
CID 123131933
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 100983429
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[[(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,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,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-phosphonooxyphosphanium
CID 174086107
ADP monopotassium
CID 86670883

Frequently Asked Questions

What is the IUPAC name of [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-trihydroxyphosphanium?
The IUPAC name of [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-trihydroxyphosphanium (CID 46905539) is [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-trihydroxyphosphanium.
What is the SMILES notation for [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-trihydroxyphosphanium?
The canonical SMILES for [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-trihydroxyphosphanium is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CP(=O)(O)OP(=O)(O)O[P+](O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-trihydroxyphosphanium?
The InChIKey is BUMCUBXDYOPKAD-KQYNXXCUSA-O. The full InChI is InChI=1S/C10H16N5O12P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-28(18,19)26-30(23,24)27-29(20,21)22/h2-4,6-7,10,16-17,20-22H,1H2,(H3-,11,12,13,18,19,23,24)/p+1/t4-,6-,7-,10-/m1/s1.
What are the key properties of [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-trihydroxyphosphanium?
[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-trihydroxyphosphanium has a molecular weight of 492.19 g/mol, XLogP of -2.00, 7 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-trihydroxyphosphanium is sourced from PubChem (CID 46905539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).