[(2R,3S,4R,5R)-5-[6-(butan-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-methylphosphinic acid

C16H25ClN5O6P — CID 161451576

IUPAC[(2R,3S,4R,5R)-5-[6-(butan-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-methylphosphinic acid
SMILESCCC(C)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCP(C)(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H25ClN5O6P/c1-4-8(2)19-13-10-14(21-16(17)20-13)22(6-18-10)15-12(24)11(23)9(28-15)5-27-7-29(3,25)26/h6,8-9,11-12,15,23-24H,4-5,7H2,1-3H3,(H,25,26)(H,19,20,21)/t8?,9-,11-,12-,15-/m1/s1
InChIKeyMQBYWOYMJACNNZ-YXYADJKSSA-N
MW449.83 g/mol
LogP1.18
Rot. Bonds8

About [(2R,3S,4R,5R)-5-[6-(butan-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-methylphosphinic acid

[(2R,3S,4R,5R)-5-[6-(butan-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-methylphosphinic acid (PubChem CID 161451576) has the molecular formula C16H25ClN5O6P and a molecular weight of 449.83 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-(butan-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-methylphosphinic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-(butan-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-methylphosphinic acid
PubChem CID161451576
Molecular FormulaC16H25ClN5O6P
Molecular Weight449.83 g/mol
Exact Mass449.12
IUPAC Name[(2R,3S,4R,5R)-5-[6-(butan-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-methylphosphinic acid
SMILESCCC(C)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCP(C)(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H25ClN5O6P/c1-4-8(2)19-13-10-14(21-16(17)20-13)22(6-18-10)15-12(24)11(23)9(28-15)5-27-7-29(3,25)26/h6,8-9,11-12,15,23-24H,4-5,7H2,1-3H3,(H,25,26)(H,19,20,21)/t8?,9-,11-,12-,15-/m1/s1
InChIKeyMQBYWOYMJACNNZ-YXYADJKSSA-N
XLogP1.18
TPSA151.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.83
LogP ≤ 51.18
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,5R)-5-[2-chloro-6-[(1-methylcyclopentyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 153325452
[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46222220
[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 158104359
bis(methoxycarbonyloxy)methoxy-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphinic acid
CID 153325489
[(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 154988330
[(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid
CID 166644816
[(2R,3S,4R,5R)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 153325458
[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46222214
[(2R,3S,4R,5R)-5-(2-chloro-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 153325449
[(1R)-1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469398
[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 166784017
2-[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid;sulfane
CID 159388438

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-(butan-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-methylphosphinic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-(butan-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-methylphosphinic acid (CID 161451576) is [(2R,3S,4R,5R)-5-[6-(butan-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-methylphosphinic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-(butan-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-methylphosphinic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-(butan-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-methylphosphinic acid is CCC(C)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCP(C)(=O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-(butan-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-methylphosphinic acid?
The InChIKey is MQBYWOYMJACNNZ-YXYADJKSSA-N. The full InChI is InChI=1S/C16H25ClN5O6P/c1-4-8(2)19-13-10-14(21-16(17)20-13)22(6-18-10)15-12(24)11(23)9(28-15)5-27-7-29(3,25)26/h6,8-9,11-12,15,23-24H,4-5,7H2,1-3H3,(H,25,26)(H,19,20,21)/t8?,9-,11-,12-,15-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-(butan-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-methylphosphinic acid?
[(2R,3S,4R,5R)-5-[6-(butan-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-methylphosphinic acid has a molecular weight of 449.83 g/mol, XLogP of 1.18, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-(butan-2-ylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-methylphosphinic acid is sourced from PubChem (CID 161451576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).