[(2R,3S,4R,5R)-5-(4-amino-3-ethoxypyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

C12H18N6O7S — CID 134500692

IUPAC[(2R,3S,4R,5R)-5-(4-amino-3-ethoxypyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESCCOc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C12H18N6O7S/c1-2-23-11-6-9(13)15-4-16-10(6)18(17-11)12-8(20)7(19)5(25-12)3-24-26(14,21)22/h4-5,7-8,12,19-20H,2-3H2,1H3,(H2,13,15,16)(H2,14,21,22)/t5-,7-,8-,12-/m1/s1
InChIKeyFUGFBXZXIJOVKN-JTFADIMSSA-N
MW390.38 g/mol
LogP-2.35
Rot. Bonds6

About [(2R,3S,4R,5R)-5-(4-amino-3-ethoxypyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

[(2R,3S,4R,5R)-5-(4-amino-3-ethoxypyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 134500692) has the molecular formula C12H18N6O7S and a molecular weight of 390.38 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-3-ethoxypyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-amino-3-ethoxypyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
PubChem CID134500692
Molecular FormulaC12H18N6O7S
Molecular Weight390.38 g/mol
Exact Mass390.10
IUPAC Name[(2R,3S,4R,5R)-5-(4-amino-3-ethoxypyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESCCOc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C12H18N6O7S/c1-2-23-11-6-9(13)15-4-16-10(6)18(17-11)12-8(20)7(19)5(25-12)3-24-26(14,21)22/h4-5,7-8,12,19-20H,2-3H2,1H3,(H2,13,15,16)(H2,14,21,22)/t5-,7-,8-,12-/m1/s1
InChIKeyFUGFBXZXIJOVKN-JTFADIMSSA-N
XLogP-2.35
TPSA197.93 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.38
LogP ≤ 5-2.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-3-ethoxypyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-3-ethoxypyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (CID 134500692) is [(2R,3S,4R,5R)-5-(4-amino-3-ethoxypyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-3-ethoxypyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-3-ethoxypyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is CCOc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-3-ethoxypyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is FUGFBXZXIJOVKN-JTFADIMSSA-N. The full InChI is InChI=1S/C12H18N6O7S/c1-2-23-11-6-9(13)15-4-16-10(6)18(17-11)12-8(20)7(19)5(25-12)3-24-26(14,21)22/h4-5,7-8,12,19-20H,2-3H2,1H3,(H2,13,15,16)(H2,14,21,22)/t5-,7-,8-,12-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-3-ethoxypyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
[(2R,3S,4R,5R)-5-(4-amino-3-ethoxypyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 390.38 g/mol, XLogP of -2.35, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-amino-3-ethoxypyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 134500692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).