2-amino-5-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C11H13BrN4O5 — CID 135508060

IUPAC2-amino-5-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESNc1nc2c(c(Br)cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H13BrN4O5/c12-3-1-16(8-5(3)9(20)15-11(13)14-8)10-7(19)6(18)4(2-17)21-10/h1,4,6-7,10,17-19H,2H2,(H3,13,14,15,20)/t4-,6-,7-,10-/m1/s1
InChIKeyVRFPONPBYGTVIY-KQYNXXCUSA-N
MW361.15 g/mol
LogP-1.32
Rot. Bonds2

About 2-amino-5-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

2-amino-5-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135508060) has the molecular formula C11H13BrN4O5 and a molecular weight of 361.15 g/mol. Its IUPAC name is 2-amino-5-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135508060
Molecular FormulaC11H13BrN4O5
Molecular Weight361.15 g/mol
Exact Mass360.01
IUPAC Name2-amino-5-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESNc1nc2c(c(Br)cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H13BrN4O5/c12-3-1-16(8-5(3)9(20)15-11(13)14-8)10-7(19)6(18)4(2-17)21-10/h1,4,6-7,10,17-19H,2H2,(H3,13,14,15,20)/t4-,6-,7-,10-/m1/s1
InChIKeyVRFPONPBYGTVIY-KQYNXXCUSA-N
XLogP-1.32
TPSA146.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.15
LogP ≤ 5-1.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-amino-5-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 135508060) is 2-amino-5-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is Nc1nc2c(c(Br)cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 2-amino-5-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is VRFPONPBYGTVIY-KQYNXXCUSA-N. The full InChI is InChI=1S/C11H13BrN4O5/c12-3-1-16(8-5(3)9(20)15-11(13)14-8)10-7(19)6(18)4(2-17)21-10/h1,4,6-7,10,17-19H,2H2,(H3,13,14,15,20)/t4-,6-,7-,10-/m1/s1.
What are the key properties of 2-amino-5-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
2-amino-5-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 361.15 g/mol, XLogP of -1.32, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135508060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).