[(2R,3S,5R)-3-hydroxy-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl sulfamate

C12H16N4O6S — CID 11996448

IUPAC[(2R,3S,5R)-3-hydroxy-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl sulfamate
SMILESCOc1ncnc2c1ccn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIInChI=1S/C12H16N4O6S/c1-20-12-7-2-3-16(11(7)14-6-15-12)10-4-8(17)9(22-10)5-21-23(13,18)19/h2-3,6,8-10,17H,4-5H2,1H3,(H2,13,18,19)/t8-,9+,10+/m0/s1
InChIKeyYZHURPUGBIWJOP-IVZWLZJFSA-N
MW344.35 g/mol
LogP-0.69
Rot. Bonds5

About [(2R,3S,5R)-3-hydroxy-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl sulfamate

[(2R,3S,5R)-3-hydroxy-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl sulfamate (PubChem CID 11996448) has the molecular formula C12H16N4O6S and a molecular weight of 344.35 g/mol. Its IUPAC name is [(2R,3S,5R)-3-hydroxy-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-hydroxy-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl sulfamate
PubChem CID11996448
Molecular FormulaC12H16N4O6S
Molecular Weight344.35 g/mol
Exact Mass344.08
IUPAC Name[(2R,3S,5R)-3-hydroxy-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl sulfamate
SMILESCOc1ncnc2c1ccn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1
InChIInChI=1S/C12H16N4O6S/c1-20-12-7-2-3-16(11(7)14-6-15-12)10-4-8(17)9(22-10)5-21-23(13,18)19/h2-3,6,8-10,17H,4-5H2,1H3,(H2,13,18,19)/t8-,9+,10+/m0/s1
InChIKeyYZHURPUGBIWJOP-IVZWLZJFSA-N
XLogP-0.69
TPSA138.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R,4S,5R)-2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CID 3010377
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(5-iodo-4-methoxy-pyrrolo[2,3-d]pyrimidin-7-yl)tetrahydrofuran-3,4-diol
CID 76318240
(2R,3R,4S,5R)-2-(5-ethynyl-4-methoxy-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CID 76332779
(2R,3R,4S,5R)-2-(5-chloro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 102381564
(2R,3R,4S,5R)-2-(5-bromo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 102381565
(2R,3R,4S,5R)-2-(5-chloro-4-propan-2-yloxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155769404
(2R,3R,4S,5R)-2-(5-chloro-4-propoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155769410
(2R,3R,4S,5R)-2-(5-chloro-4-ethoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155769412
(2R,3R,4S,5R)-2-(4-butoxy-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 155769414
n,n-Dimethyl-7-pentofuranosyl-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CID 264884
(2R,3R,4S,5R)-2-(2-amino-5-bromo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11675198
(2R,3R,4S,5R)-2-[5-chloro-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162648482

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-hydroxy-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2R,3S,5R)-3-hydroxy-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl sulfamate (CID 11996448) is [(2R,3S,5R)-3-hydroxy-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2R,3S,5R)-3-hydroxy-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2R,3S,5R)-3-hydroxy-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl sulfamate is COc1ncnc2c1ccn2[C@H]1C[C@H](O)[C@@H](COS(N)(=O)=O)O1.
What is the InChIKey of [(2R,3S,5R)-3-hydroxy-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl sulfamate?
The InChIKey is YZHURPUGBIWJOP-IVZWLZJFSA-N. The full InChI is InChI=1S/C12H16N4O6S/c1-20-12-7-2-3-16(11(7)14-6-15-12)10-4-8(17)9(22-10)5-21-23(13,18)19/h2-3,6,8-10,17H,4-5H2,1H3,(H2,13,18,19)/t8-,9+,10+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-hydroxy-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl sulfamate?
[(2R,3S,5R)-3-hydroxy-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl sulfamate has a molecular weight of 344.35 g/mol, XLogP of -0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-hydroxy-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 11996448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).