[(2R,3S,4R,5R)-5-[6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

C16H20N6O7S — CID 70683257

IUPAC[(2R,3S,4R,5R)-5-[6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESCN(Cc1ccco1)c1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H20N6O7S/c1-21(5-9-3-2-4-27-9)14-11-15(19-7-18-14)22(8-20-11)16-13(24)12(23)10(29-16)6-28-30(17,25)26/h2-4,7-8,10,12-13,16,23-24H,5-6H2,1H3,(H2,17,25,26)/t10-,12-,13-,16-/m1/s1
InChIKeyHRSWTNPXWAWDJC-XNIJJKJLSA-N
MW440.44 g/mol
LogP-1.11
Rot. Bonds7

About [(2R,3S,4R,5R)-5-[6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

[(2R,3S,4R,5R)-5-[6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 70683257) has the molecular formula C16H20N6O7S and a molecular weight of 440.44 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
PubChem CID70683257
Molecular FormulaC16H20N6O7S
Molecular Weight440.44 g/mol
Exact Mass440.11
IUPAC Name[(2R,3S,4R,5R)-5-[6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESCN(Cc1ccco1)c1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H20N6O7S/c1-21(5-9-3-2-4-27-9)14-11-15(19-7-18-14)22(8-20-11)16-13(24)12(23)10(29-16)6-28-30(17,25)26/h2-4,7-8,10,12-13,16,23-24H,5-6H2,1H3,(H2,17,25,26)/t10-,12-,13-,16-/m1/s1
InChIKeyHRSWTNPXWAWDJC-XNIJJKJLSA-N
XLogP-1.11
TPSA179.06 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.44
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (CID 70683257) is [(2R,3S,4R,5R)-5-[6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is CN(Cc1ccco1)c1ncnc2c1ncn2[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-[6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is HRSWTNPXWAWDJC-XNIJJKJLSA-N. The full InChI is InChI=1S/C16H20N6O7S/c1-21(5-9-3-2-4-27-9)14-11-15(19-7-18-14)22(8-20-11)16-13(24)12(23)10(29-16)6-28-30(17,25)26/h2-4,7-8,10,12-13,16,23-24H,5-6H2,1H3,(H2,17,25,26)/t10-,12-,13-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
[(2R,3S,4R,5R)-5-[6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 440.44 g/mol, XLogP of -1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 70683257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).