[(Z)-[(2S,4R)-2-hydroxy-4-[[5-[4-(hydroxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentylidene]methyl] ethanesulfonate

C18H21N3O7S — CID 146747538

IUPAC[(Z)-[(2S,4R)-2-hydroxy-4-[[5-[4-(hydroxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentylidene]methyl] ethanesulfonate
SMILESCCS(=O)(=O)O/C=C1/C[C@@H](Nc2ncncc2C(=O)c2cc(CO)co2)C[C@@H]1O
InChIInChI=1S/C18H21N3O7S/c1-2-29(25,26)28-9-12-4-13(5-15(12)23)21-18-14(6-19-10-20-18)17(24)16-3-11(7-22)8-27-16/h3,6,8-10,13,15,22-23H,2,4-5,7H2,1H3,(H,19,20,21)/b12-9-/t13-,15+/m1/s1
InChIKeyRMHKITOBOYGNNE-XHDTYXFFSA-N
MW423.45 g/mol
LogP0.98
Rot. Bonds8

About [(Z)-[(2S,4R)-2-hydroxy-4-[[5-[4-(hydroxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentylidene]methyl] ethanesulfonate

[(Z)-[(2S,4R)-2-hydroxy-4-[[5-[4-(hydroxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentylidene]methyl] ethanesulfonate (PubChem CID 146747538) has the molecular formula C18H21N3O7S and a molecular weight of 423.45 g/mol. Its IUPAC name is [(Z)-[(2S,4R)-2-hydroxy-4-[[5-[4-(hydroxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentylidene]methyl] ethanesulfonate.

Molecular Properties

Compound Name[(Z)-[(2S,4R)-2-hydroxy-4-[[5-[4-(hydroxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentylidene]methyl] ethanesulfonate
PubChem CID146747538
Molecular FormulaC18H21N3O7S
Molecular Weight423.45 g/mol
Exact Mass423.11
IUPAC Name[(Z)-[(2S,4R)-2-hydroxy-4-[[5-[4-(hydroxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentylidene]methyl] ethanesulfonate
SMILESCCS(=O)(=O)O/C=C1/C[C@@H](Nc2ncncc2C(=O)c2cc(CO)co2)C[C@@H]1O
InChIInChI=1S/C18H21N3O7S/c1-2-29(25,26)28-9-12-4-13(5-15(12)23)21-18-14(6-19-10-20-18)17(24)16-3-11(7-22)8-27-16/h3,6,8-10,13,15,22-23H,2,4-5,7H2,1H3,(H,19,20,21)/b12-9-/t13-,15+/m1/s1
InChIKeyRMHKITOBOYGNNE-XHDTYXFFSA-N
XLogP0.98
TPSA151.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)furan-2-yl]methanone
CID 118654209
[(1R,3S)-3-[[5-[4-[(1R)-1-hydroxy-2-methylprop-2-enyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 163734178
[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[tri(propan-2-yl)silyloxymethyl]furan-2-yl]methanone
CID 159541879
[(1R,2S,4R)-4-[[5-[4-[(1R)-1-hydroxy-2-methylprop-2-enyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate
CID 154404442
(4-chloropyrimidin-5-yl)-[4-(hydroxymethyl)furan-2-yl]methanone
CID 118628740
[(1R,3S)-3-[[5-[4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354504
[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[(1S)-1-hydroxyethyl]furan-2-yl]methanone
CID 154404434
[(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)-1-hydroxyethyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]-methylsulfamic acid
CID 118628859
[(1R,2S,4R)-4-[[5-(4-acetylthiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639315
[(1R,2S,4R)-4-[[5-[1-benzyl-5-(hydroxymethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151356212
[(1R,3S)-3-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354384
(5-bromofuran-2-yl)-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
CID 118654316

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(2S,4R)-2-hydroxy-4-[[5-[4-(hydroxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentylidene]methyl] ethanesulfonate?
The IUPAC name of [(Z)-[(2S,4R)-2-hydroxy-4-[[5-[4-(hydroxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentylidene]methyl] ethanesulfonate (CID 146747538) is [(Z)-[(2S,4R)-2-hydroxy-4-[[5-[4-(hydroxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentylidene]methyl] ethanesulfonate.
What is the SMILES notation for [(Z)-[(2S,4R)-2-hydroxy-4-[[5-[4-(hydroxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentylidene]methyl] ethanesulfonate?
The canonical SMILES for [(Z)-[(2S,4R)-2-hydroxy-4-[[5-[4-(hydroxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentylidene]methyl] ethanesulfonate is CCS(=O)(=O)O/C=C1/C[C@@H](Nc2ncncc2C(=O)c2cc(CO)co2)C[C@@H]1O.
What is the InChIKey of [(Z)-[(2S,4R)-2-hydroxy-4-[[5-[4-(hydroxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentylidene]methyl] ethanesulfonate?
The InChIKey is RMHKITOBOYGNNE-XHDTYXFFSA-N. The full InChI is InChI=1S/C18H21N3O7S/c1-2-29(25,26)28-9-12-4-13(5-15(12)23)21-18-14(6-19-10-20-18)17(24)16-3-11(7-22)8-27-16/h3,6,8-10,13,15,22-23H,2,4-5,7H2,1H3,(H,19,20,21)/b12-9-/t13-,15+/m1/s1.
What are the key properties of [(Z)-[(2S,4R)-2-hydroxy-4-[[5-[4-(hydroxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentylidene]methyl] ethanesulfonate?
[(Z)-[(2S,4R)-2-hydroxy-4-[[5-[4-(hydroxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentylidene]methyl] ethanesulfonate has a molecular weight of 423.45 g/mol, XLogP of 0.98, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(2S,4R)-2-hydroxy-4-[[5-[4-(hydroxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentylidene]methyl] ethanesulfonate is sourced from PubChem (CID 146747538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).