[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid

C12H18N5O6P — CID 169016791

IUPAC[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid
SMILESCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(C)(=O)O)C(O)[C@@H]1O
InChIInChI=1S/C12H18N5O6P/c1-13-10-7-11(15-4-14-10)17(5-16-7)12-9(19)8(18)6(23-12)3-22-24(2,20)21/h4-6,8-9,12,18-19H,3H2,1-2H3,(H,20,21)(H,13,14,15)/t6-,8?,9+,12-/m1/s1
InChIKeyATBVNJFUNMIPRS-WURNFRPNSA-N
MW359.28 g/mol
LogP-0.68
Rot. Bonds5

About [(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid

[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid (PubChem CID 169016791) has the molecular formula C12H18N5O6P and a molecular weight of 359.28 g/mol. Its IUPAC name is [(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid.

Molecular Properties

Compound Name[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid
PubChem CID169016791
Molecular FormulaC12H18N5O6P
Molecular Weight359.28 g/mol
Exact Mass359.10
IUPAC Name[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid
SMILESCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(C)(=O)O)C(O)[C@@H]1O
InChIInChI=1S/C12H18N5O6P/c1-13-10-7-11(15-4-14-10)17(5-16-7)12-9(19)8(18)6(23-12)3-22-24(2,20)21/h4-6,8-9,12,18-19H,3H2,1-2H3,(H,20,21)(H,13,14,15)/t6-,8?,9+,12-/m1/s1
InChIKeyATBVNJFUNMIPRS-WURNFRPNSA-N
XLogP-0.68
TPSA151.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46875286
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23279502
N,N-diethylethanamine;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 57325913
[hydroxy-[[4-hydroxy-3-methyl-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 123772992
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-3-enylamino)purin-9-yl]oxolan-2-yl]methyl phosphate
CID 154704572
[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 169016880
[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
CID 162470644
[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46222220
(2R,3R,4S,5S)-2-[6-(methylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 134229802
CID 172640163
CID 172640163
[(2R,4S,5R)-5-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinate
CID 59812499

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid?
The IUPAC name of [(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid (CID 169016791) is [(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid.
What is the SMILES notation for [(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid?
The canonical SMILES for [(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid is CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(C)(=O)O)C(O)[C@@H]1O.
What is the InChIKey of [(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid?
The InChIKey is ATBVNJFUNMIPRS-WURNFRPNSA-N. The full InChI is InChI=1S/C12H18N5O6P/c1-13-10-7-11(15-4-14-10)17(5-16-7)12-9(19)8(18)6(23-12)3-22-24(2,20)21/h4-6,8-9,12,18-19H,3H2,1-2H3,(H,20,21)(H,13,14,15)/t6-,8?,9+,12-/m1/s1.
What are the key properties of [(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid?
[(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid has a molecular weight of 359.28 g/mol, XLogP of -0.68, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-methylphosphinic acid is sourced from PubChem (CID 169016791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).