[[(2S,3S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid

C18H27ClN9O8PS — CID 167163260

IUPAC[[(2S,3S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid
SMILESC=NN(c1nc(Cl)nc(NC2CCCC2)c1C)[C@@H]1O[C@H](CS(=O)(=O)C(c2nn[nH]n2)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H27ClN9O8PS/c1-8-13(21-9-5-3-4-6-9)22-18(19)23-15(8)28(20-2)16-12(30)11(29)10(36-16)7-38(34,35)17(37(31,32)33)14-24-26-27-25-14/h9-12,16-17,29-30H,2-7H2,1H3,(H,21,22,23)(H2,31,32,33)(H,24,25,26,27)/t10-,11-,12-,16-,17?/m1/s1
InChIKeyUKXKWPANQQPKPM-JKGHAHRCSA-N
MW595.96 g/mol
LogP-0.53
Rot. Bonds10

About [[(2S,3S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid

[[(2S,3S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid (PubChem CID 167163260) has the molecular formula C18H27ClN9O8PS and a molecular weight of 595.96 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid.

Molecular Properties

Compound Name[[(2S,3S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid
PubChem CID167163260
Molecular FormulaC18H27ClN9O8PS
Molecular Weight595.96 g/mol
Exact Mass595.11
IUPAC Name[[(2S,3S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid
SMILESC=NN(c1nc(Cl)nc(NC2CCCC2)c1C)[C@@H]1O[C@H](CS(=O)(=O)C(c2nn[nH]n2)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H27ClN9O8PS/c1-8-13(21-9-5-3-4-6-9)22-18(19)23-15(8)28(20-2)16-12(30)11(29)10(36-16)7-38(34,35)17(37(31,32)33)14-24-26-27-25-14/h9-12,16-17,29-30H,2-7H2,1H3,(H,21,22,23)(H2,31,32,33)(H,24,25,26,27)/t10-,11-,12-,16-,17?/m1/s1
InChIKeyUKXKWPANQQPKPM-JKGHAHRCSA-N
XLogP-0.53
TPSA249.23 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.96
LogP ≤ 5-0.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid?
The IUPAC name of [[(2S,3S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid (CID 167163260) is [[(2S,3S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid.
What is the SMILES notation for [[(2S,3S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid?
The canonical SMILES for [[(2S,3S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid is C=NN(c1nc(Cl)nc(NC2CCCC2)c1C)[C@@H]1O[C@H](CS(=O)(=O)C(c2nn[nH]n2)P(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [[(2S,3S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid?
The InChIKey is UKXKWPANQQPKPM-JKGHAHRCSA-N. The full InChI is InChI=1S/C18H27ClN9O8PS/c1-8-13(21-9-5-3-4-6-9)22-18(19)23-15(8)28(20-2)16-12(30)11(29)10(36-16)7-38(34,35)17(37(31,32)33)14-24-26-27-25-14/h9-12,16-17,29-30H,2-7H2,1H3,(H,21,22,23)(H2,31,32,33)(H,24,25,26,27)/t10-,11-,12-,16-,17?/m1/s1.
What are the key properties of [[(2S,3S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid?
[[(2S,3S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid has a molecular weight of 595.96 g/mol, XLogP of -0.53, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,4R,5R)-5-[[2-chloro-6-(cyclopentylamino)-5-methylpyrimidin-4-yl]-(methylideneamino)amino]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl-(2H-tetrazol-5-yl)methyl]phosphonic acid is sourced from PubChem (CID 167163260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).