[(2R,3S,4R,5R)-5-[[5-amino-6-[(4-fluorophenyl)methyl]pyrimidin-4-yl]-chloroamino]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

C16H19ClFN5O6S — CID 143274513

IUPAC[(2R,3S,4R,5R)-5-[[5-amino-6-[(4-fluorophenyl)methyl]pyrimidin-4-yl]-chloroamino]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESNc1c(Cc2ccc(F)cc2)ncnc1N(Cl)[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H19ClFN5O6S/c17-23(16-14(25)13(24)11(29-16)6-28-30(20,26)27)15-12(19)10(21-7-22-15)5-8-1-3-9(18)4-2-8/h1-4,7,11,13-14,16,24-25H,5-6,19H2,(H2,20,26,27)/t11-,13-,14-,16-/m1/s1
InChIKeyCINKVWDZJMUBBV-XKVFNRALSA-N
MW463.88 g/mol
LogP-0.58
Rot. Bonds7

About [(2R,3S,4R,5R)-5-[[5-amino-6-[(4-fluorophenyl)methyl]pyrimidin-4-yl]-chloroamino]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

[(2R,3S,4R,5R)-5-[[5-amino-6-[(4-fluorophenyl)methyl]pyrimidin-4-yl]-chloroamino]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 143274513) has the molecular formula C16H19ClFN5O6S and a molecular weight of 463.88 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[[5-amino-6-[(4-fluorophenyl)methyl]pyrimidin-4-yl]-chloroamino]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[[5-amino-6-[(4-fluorophenyl)methyl]pyrimidin-4-yl]-chloroamino]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
PubChem CID143274513
Molecular FormulaC16H19ClFN5O6S
Molecular Weight463.88 g/mol
Exact Mass463.07
IUPAC Name[(2R,3S,4R,5R)-5-[[5-amino-6-[(4-fluorophenyl)methyl]pyrimidin-4-yl]-chloroamino]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESNc1c(Cc2ccc(F)cc2)ncnc1N(Cl)[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H19ClFN5O6S/c17-23(16-14(25)13(24)11(29-16)6-28-30(20,26)27)15-12(19)10(21-7-22-15)5-8-1-3-9(18)4-2-8/h1-4,7,11,13-14,16,24-25H,5-6,19H2,(H2,20,26,27)/t11-,13-,14-,16-/m1/s1
InChIKeyCINKVWDZJMUBBV-XKVFNRALSA-N
XLogP-0.58
TPSA174.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.88
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CID 10044988
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(2-phenylethylamino)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol
CID 11611903
(3R,4S,5R)-2-[6-(4-fluorophenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875154
8-[[(4-Fluorophenyl)methyl]amino]-Adenosine
CID 59035026
(2R,3R,4S,5R)-2-[6-[(2-fluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CID 9999514
(2R,3R,4S,5R)-2-[6-[(2,4-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CID 10046077
(2R,3R,4S,5R)-2-[6-[(4-fluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CID 10317325
(3R,4S,5R)-2-[6-(3,4-difluorophenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874269
(2S,3S,4R,5S)-2-(6-benzylpurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CID 16049853
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2,3,4-trifluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 10454272
(3R,4S,5R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877116
(3R,4S,5R)-2-[6-[(2-fluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877200

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[[5-amino-6-[(4-fluorophenyl)methyl]pyrimidin-4-yl]-chloroamino]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-5-[[5-amino-6-[(4-fluorophenyl)methyl]pyrimidin-4-yl]-chloroamino]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (CID 143274513) is [(2R,3S,4R,5R)-5-[[5-amino-6-[(4-fluorophenyl)methyl]pyrimidin-4-yl]-chloroamino]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[[5-amino-6-[(4-fluorophenyl)methyl]pyrimidin-4-yl]-chloroamino]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[[5-amino-6-[(4-fluorophenyl)methyl]pyrimidin-4-yl]-chloroamino]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is Nc1c(Cc2ccc(F)cc2)ncnc1N(Cl)[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[[5-amino-6-[(4-fluorophenyl)methyl]pyrimidin-4-yl]-chloroamino]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is CINKVWDZJMUBBV-XKVFNRALSA-N. The full InChI is InChI=1S/C16H19ClFN5O6S/c17-23(16-14(25)13(24)11(29-16)6-28-30(20,26)27)15-12(19)10(21-7-22-15)5-8-1-3-9(18)4-2-8/h1-4,7,11,13-14,16,24-25H,5-6,19H2,(H2,20,26,27)/t11-,13-,14-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[[5-amino-6-[(4-fluorophenyl)methyl]pyrimidin-4-yl]-chloroamino]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
[(2R,3S,4R,5R)-5-[[5-amino-6-[(4-fluorophenyl)methyl]pyrimidin-4-yl]-chloroamino]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 463.88 g/mol, XLogP of -0.58, 7 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-[[5-amino-6-[(4-fluorophenyl)methyl]pyrimidin-4-yl]-chloroamino]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 143274513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).