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

C12H14N6O6S — CID 134500783

IUPAC[(2R,3S,4R,5R)-5-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESC#Cc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C12H14N6O6S/c1-2-5-7-10(13)15-4-16-11(7)18(17-5)12-9(20)8(19)6(24-12)3-23-25(14,21)22/h1,4,6,8-9,12,19-20H,3H2,(H2,13,15,16)(H2,14,21,22)/t6-,8-,9-,12-/m1/s1
InChIKeyYGDMANQLVYBPFW-WOUKDFQISA-N
MW370.35 g/mol
LogP-2.77
Rot. Bonds4

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

[(2R,3S,4R,5R)-5-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 134500783) has the molecular formula C12H14N6O6S and a molecular weight of 370.35 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-3-ethynylpyrazolo[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-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
PubChem CID134500783
Molecular FormulaC12H14N6O6S
Molecular Weight370.35 g/mol
Exact Mass370.07
IUPAC Name[(2R,3S,4R,5R)-5-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESC#Cc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C12H14N6O6S/c1-2-5-7-10(13)15-4-16-11(7)18(17-5)12-9(20)8(19)6(24-12)3-23-25(14,21)22/h1,4,6,8-9,12,19-20H,3H2,(H2,13,15,16)(H2,14,21,22)/t6-,8-,9-,12-/m1/s1
InChIKeyYGDMANQLVYBPFW-WOUKDFQISA-N
XLogP-2.77
TPSA188.70 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.35
LogP ≤ 5-2.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-3-ethynylpyrazolo[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-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (CID 134500783) is [(2R,3S,4R,5R)-5-(4-amino-3-ethynylpyrazolo[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-ethynylpyrazolo[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-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is C#Cc1nn([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-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is YGDMANQLVYBPFW-WOUKDFQISA-N. The full InChI is InChI=1S/C12H14N6O6S/c1-2-5-7-10(13)15-4-16-11(7)18(17-5)12-9(20)8(19)6(24-12)3-23-25(14,21)22/h1,4,6,8-9,12,19-20H,3H2,(H2,13,15,16)(H2,14,21,22)/t6-,8-,9-,12-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
[(2R,3S,4R,5R)-5-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 370.35 g/mol, XLogP of -2.77, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-amino-3-ethynylpyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 134500783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).