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

C11H15N7O7S — CID 134500755

IUPAC[(2R,3S,4R,5R)-5-(4-amino-3-carbamoylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESNC(=O)c1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C11H15N7O7S/c12-8-4-5(9(13)21)17-18(10(4)16-2-15-8)11-7(20)6(19)3(25-11)1-24-26(14,22)23/h2-3,6-7,11,19-20H,1H2,(H2,13,21)(H2,12,15,16)(H2,14,22,23)/t3-,6-,7-,11-/m1/s1
InChIKeyUZDAADDQDYMFTO-BBBNYMBOSA-N
MW389.35 g/mol
LogP-3.65
Rot. Bonds5

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

[(2R,3S,4R,5R)-5-(4-amino-3-carbamoylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 134500755) has the molecular formula C11H15N7O7S and a molecular weight of 389.35 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-3-carbamoylpyrazolo[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-carbamoylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
PubChem CID134500755
Molecular FormulaC11H15N7O7S
Molecular Weight389.35 g/mol
Exact Mass389.08
IUPAC Name[(2R,3S,4R,5R)-5-(4-amino-3-carbamoylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESNC(=O)c1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C11H15N7O7S/c12-8-4-5(9(13)21)17-18(10(4)16-2-15-8)11-7(20)6(19)3(25-11)1-24-26(14,22)23/h2-3,6-7,11,19-20H,1H2,(H2,13,21)(H2,12,15,16)(H2,14,22,23)/t3-,6-,7-,11-/m1/s1
InChIKeyUZDAADDQDYMFTO-BBBNYMBOSA-N
XLogP-3.65
TPSA231.79 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.35
LogP ≤ 5-3.65
H-Bond Donors ≤ 55
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-carbamoylpyrazolo[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-carbamoylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (CID 134500755) is [(2R,3S,4R,5R)-5-(4-amino-3-carbamoylpyrazolo[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-carbamoylpyrazolo[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-carbamoylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is NC(=O)c1nn([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-carbamoylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is UZDAADDQDYMFTO-BBBNYMBOSA-N. The full InChI is InChI=1S/C11H15N7O7S/c12-8-4-5(9(13)21)17-18(10(4)16-2-15-8)11-7(20)6(19)3(25-11)1-24-26(14,22)23/h2-3,6-7,11,19-20H,1H2,(H2,13,21)(H2,12,15,16)(H2,14,22,23)/t3-,6-,7-,11-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-3-carbamoylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
[(2R,3S,4R,5R)-5-(4-amino-3-carbamoylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 389.35 g/mol, XLogP of -3.65, 5 rotatable bonds, 5 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-carbamoylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 134500755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).