[(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C23H26N4O6S — CID 118639050

IUPAC[(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCc1cccc(Cc2coc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)c2)c1
InChIInChI=1S/C23H26N4O6S/c1-14-3-2-4-15(5-14)6-16-7-21(32-11-16)22(29)19-10-25-13-26-23(19)27-18-8-17(20(28)9-18)12-33-34(24,30)31/h2-5,7,10-11,13,17-18,20,28H,6,8-9,12H2,1H3,(H2,24,30,31)(H,25,26,27)/t17-,18-,20+/m1/s1
InChIKeyHCMUBBHTSFDSRP-GGPKGHCWSA-N
MW486.55 g/mol
LogP1.97
Rot. Bonds9

About [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 118639050) has the molecular formula C23H26N4O6S and a molecular weight of 486.55 g/mol. Its IUPAC name is [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID118639050
Molecular FormulaC23H26N4O6S
Molecular Weight486.55 g/mol
Exact Mass486.16
IUPAC Name[(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCc1cccc(Cc2coc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)c2)c1
InChIInChI=1S/C23H26N4O6S/c1-14-3-2-4-15(5-14)6-16-7-21(32-11-16)22(29)19-10-25-13-26-23(19)27-18-8-17(20(28)9-18)12-33-34(24,30)31/h2-5,7,10-11,13,17-18,20,28H,6,8-9,12H2,1H3,(H2,24,30,31)(H,25,26,27)/t17-,18-,20+/m1/s1
InChIKeyHCMUBBHTSFDSRP-GGPKGHCWSA-N
XLogP1.97
TPSA157.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 118639050) is [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is Cc1cccc(Cc2coc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)c2)c1.
What is the InChIKey of [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is HCMUBBHTSFDSRP-GGPKGHCWSA-N. The full InChI is InChI=1S/C23H26N4O6S/c1-14-3-2-4-15(5-14)6-16-7-21(32-11-16)22(29)19-10-25-13-26-23(19)27-18-8-17(20(28)9-18)12-33-34(24,30)31/h2-5,7,10-11,13,17-18,20,28H,6,8-9,12H2,1H3,(H2,24,30,31)(H,25,26,27)/t17-,18-,20+/m1/s1.
What are the key properties of [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 486.55 g/mol, XLogP of 1.97, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-2-hydroxy-4-[[5-[4-[(3-methylphenyl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 118639050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).