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

C10H14N5O6P — CID 66985221

IUPAC[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate
SMILESC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O
InChIInChI=1S/C10H14N5O6P/c1-4-7(21-22(17,18)19)6(16)10(20-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16H,1H3,(H2,11,12,13)(H2,17,18,19)/t4-,6?,7?,10-/m1/s1
InChIKeyVJTCQFVHJHJEHE-DGPXGRDGSA-N
MW331.23 g/mol
LogP-0.84
Rot. Bonds3

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

[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate (PubChem CID 66985221) has the molecular formula C10H14N5O6P and a molecular weight of 331.23 g/mol. Its IUPAC name is [(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate
PubChem CID66985221
Molecular FormulaC10H14N5O6P
Molecular Weight331.23 g/mol
Exact Mass331.07
IUPAC Name[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate
SMILESC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O
InChIInChI=1S/C10H14N5O6P/c1-4-7(21-22(17,18)19)6(16)10(20-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16H,1H3,(H2,11,12,13)(H2,17,18,19)/t4-,6?,7?,10-/m1/s1
InChIKeyVJTCQFVHJHJEHE-DGPXGRDGSA-N
XLogP-0.84
TPSA165.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] dihydrogen phosphate
CID 67233006
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] dihydrogen phosphate;hydrate
CID 91654157
[(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 133126807
[(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
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
[(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
[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
(2R,3R,4R,5R,6S)-2-(6-aminopurin-9-yl)-6-methyloxane-3,4,5-triol
CID 54068544
[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl sulfo hydrogen phosphate
CID 70794656
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
CID 155792881
trisodium;5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-ol;triphosphate
CID 170453417

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate (CID 66985221) is [(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate is C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O.
What is the InChIKey of [(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate?
The InChIKey is VJTCQFVHJHJEHE-DGPXGRDGSA-N. The full InChI is InChI=1S/C10H14N5O6P/c1-4-7(21-22(17,18)19)6(16)10(20-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16H,1H3,(H2,11,12,13)(H2,17,18,19)/t4-,6?,7?,10-/m1/s1.
What are the key properties of [(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate?
[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate has a molecular weight of 331.23 g/mol, XLogP of -0.84, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 66985221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).