(6S)-3-amino-6-[hydroxy(methoxy)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one

C9H13N3O3 — CID 178138236

IUPAC(6S)-3-amino-6-[hydroxy(methoxy)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
SMILESCOC(O)[C@@H]1CCc2ncc(N)c(=O)n21
InChIInChI=1S/C9H13N3O3/c1-15-9(14)6-2-3-7-11-4-5(10)8(13)12(6)7/h4,6,9,14H,2-3,10H2,1H3/t6-,9?/m0/s1
InChIKeyHCLPLZLXCXPXMD-AADKRJSRSA-N
MW211.22 g/mol
LogP-0.72
Rot. Bonds2

About (6S)-3-amino-6-[hydroxy(methoxy)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one

(6S)-3-amino-6-[hydroxy(methoxy)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one (PubChem CID 178138236) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is (6S)-3-amino-6-[hydroxy(methoxy)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-3-amino-6-[hydroxy(methoxy)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
PubChem CID178138236
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name(6S)-3-amino-6-[hydroxy(methoxy)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
SMILESCOC(O)[C@@H]1CCc2ncc(N)c(=O)n21
InChIInChI=1S/C9H13N3O3/c1-15-9(14)6-2-3-7-11-4-5(10)8(13)12(6)7/h4,6,9,14H,2-3,10H2,1H3/t6-,9?/m0/s1
InChIKeyHCLPLZLXCXPXMD-AADKRJSRSA-N
XLogP-0.72
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-amino-6-[hydroxy(methoxy)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one?
The IUPAC name of (6S)-3-amino-6-[hydroxy(methoxy)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one (CID 178138236) is (6S)-3-amino-6-[hydroxy(methoxy)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one.
What is the SMILES notation for (6S)-3-amino-6-[hydroxy(methoxy)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one?
The canonical SMILES for (6S)-3-amino-6-[hydroxy(methoxy)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one is COC(O)[C@@H]1CCc2ncc(N)c(=O)n21.
What is the InChIKey of (6S)-3-amino-6-[hydroxy(methoxy)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one?
The InChIKey is HCLPLZLXCXPXMD-AADKRJSRSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-15-9(14)6-2-3-7-11-4-5(10)8(13)12(6)7/h4,6,9,14H,2-3,10H2,1H3/t6-,9?/m0/s1.
What are the key properties of (6S)-3-amino-6-[hydroxy(methoxy)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one?
(6S)-3-amino-6-[hydroxy(methoxy)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one has a molecular weight of 211.22 g/mol, XLogP of -0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-amino-6-[hydroxy(methoxy)methyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 178138236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).