[(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

C10H14N5O7P — CID 133126807

IUPAC[(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1OP(=O)(O)O
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6+,7?,10-/m1/s1
InChIKeyQDFHPFSBQFLLSW-PKJMTWSGSA-N
MW347.22 g/mol
LogP-1.86
Rot. Bonds4

About [(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 133126807) has the molecular formula C10H14N5O7P and a molecular weight of 347.22 g/mol. Its IUPAC name is [(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
PubChem CID133126807
Molecular FormulaC10H14N5O7P
Molecular Weight347.22 g/mol
Exact Mass347.06
IUPAC Name[(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1OP(=O)(O)O
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6+,7?,10-/m1/s1
InChIKeyQDFHPFSBQFLLSW-PKJMTWSGSA-N
XLogP-1.86
TPSA186.07 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 5-1.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 71313042
[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 53481006
[(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]methyl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 10508626
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 10009653
[(2R,3R,4R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 46877383
[(2R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] dihydrogen phosphate
CID 67233006
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate
CID 11988268
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 90663503
[5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 14054623
aminophosphonic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67178722
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;hydrate
CID 23615236

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 133126807) is [(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)C1OP(=O)(O)O.
What is the InChIKey of [(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The InChIKey is QDFHPFSBQFLLSW-PKJMTWSGSA-N. The full InChI is InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6+,7?,10-/m1/s1.
What are the key properties of [(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
[(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 347.22 g/mol, XLogP of -1.86, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 133126807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).