(2R,3R,4S,5R)-2-(2-amino-5-bromo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C12H15BrN4O5 — CID 11675198

IUPAC(2R,3R,4S,5R)-2-(2-amino-5-bromo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1nc(N)nc2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H15BrN4O5/c1-21-10-6-4(13)2-17(9(6)15-12(14)16-10)11-8(20)7(19)5(3-18)22-11/h2,5,7-8,11,18-20H,3H2,1H3,(H2,14,15,16)/t5-,7-,8-,11-/m1/s1
InChIKeyUIQAGZKPMBFJDJ-IOSLPCCCSA-N
MW375.18 g/mol
LogP-0.60
Rot. Bonds3

About (2R,3R,4S,5R)-2-(2-amino-5-bromo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(2-amino-5-bromo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 11675198) has the molecular formula C12H15BrN4O5 and a molecular weight of 375.18 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(2-amino-5-bromo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(2-amino-5-bromo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID11675198
Molecular FormulaC12H15BrN4O5
Molecular Weight375.18 g/mol
Exact Mass374.02
IUPAC Name(2R,3R,4S,5R)-2-(2-amino-5-bromo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1nc(N)nc2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H15BrN4O5/c1-21-10-6-4(13)2-17(9(6)15-12(14)16-10)11-8(20)7(19)5(3-18)22-11/h2,5,7-8,11,18-20H,3H2,1H3,(H2,14,15,16)/t5-,7-,8-,11-/m1/s1
InChIKeyUIQAGZKPMBFJDJ-IOSLPCCCSA-N
XLogP-0.60
TPSA135.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.18
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R)-2-(2-amino-5-bromo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(2-amino-5-bromo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (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) is (2R,3R,4S,5R)-2-(2-amino-5-bromo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(2-amino-5-bromo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(2-amino-5-bromo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is COc1nc(N)nc2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(2-amino-5-bromo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is UIQAGZKPMBFJDJ-IOSLPCCCSA-N. The full InChI is InChI=1S/C12H15BrN4O5/c1-21-10-6-4(13)2-17(9(6)15-12(14)16-10)11-8(20)7(19)5(3-18)22-11/h2,5,7-8,11,18-20H,3H2,1H3,(H2,14,15,16)/t5-,7-,8-,11-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(2-amino-5-bromo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(2-amino-5-bromo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 375.18 g/mol, XLogP of -0.60, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(2-amino-5-bromo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 11675198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).