2-amino-5-[[(3,4-dihydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)amino]methyl]-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-one

C12H17N5O4 — CID 89381180

IUPAC2-amino-5-[[(3,4-dihydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)amino]methyl]-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-one
SMILESNC1=NC2NC=C(CNC3C(O)C(O)C4OC34)C2C(=O)N1
InChIInChI=1S/C12H17N5O4/c13-12-16-10-4(11(20)17-12)3(2-15-10)1-14-5-6(18)7(19)9-8(5)21-9/h2,4-10,14-15,18-19H,1H2,(H3,13,16,17,20)
InChIKeyQQDMJZXNQMUUFW-UHFFFAOYSA-N
MW295.30 g/mol
LogP-3.68
Rot. Bonds3

About 2-amino-5-[[(3,4-dihydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)amino]methyl]-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-one

2-amino-5-[[(3,4-dihydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)amino]methyl]-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 89381180) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-amino-5-[[(3,4-dihydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)amino]methyl]-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-[[(3,4-dihydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)amino]methyl]-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID89381180
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Name2-amino-5-[[(3,4-dihydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)amino]methyl]-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-one
SMILESNC1=NC2NC=C(CNC3C(O)C(O)C4OC34)C2C(=O)N1
InChIInChI=1S/C12H17N5O4/c13-12-16-10-4(11(20)17-12)3(2-15-10)1-14-5-6(18)7(19)9-8(5)21-9/h2,4-10,14-15,18-19H,1H2,(H3,13,16,17,20)
InChIKeyQQDMJZXNQMUUFW-UHFFFAOYSA-N
XLogP-3.68
TPSA144.53 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.30
LogP ≤ 5-3.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[(3,4-dihydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)amino]methyl]-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-[[(3,4-dihydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)amino]methyl]-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-one (CID 89381180) is 2-amino-5-[[(3,4-dihydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)amino]methyl]-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-[[(3,4-dihydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)amino]methyl]-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-[[(3,4-dihydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)amino]methyl]-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-one is NC1=NC2NC=C(CNC3C(O)C(O)C4OC34)C2C(=O)N1.
What is the InChIKey of 2-amino-5-[[(3,4-dihydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)amino]methyl]-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is QQDMJZXNQMUUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O4/c13-12-16-10-4(11(20)17-12)3(2-15-10)1-14-5-6(18)7(19)9-8(5)21-9/h2,4-10,14-15,18-19H,1H2,(H3,13,16,17,20).
What are the key properties of 2-amino-5-[[(3,4-dihydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)amino]methyl]-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-one?
2-amino-5-[[(3,4-dihydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)amino]methyl]-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 295.30 g/mol, XLogP of -3.68, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[(3,4-dihydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)amino]methyl]-3,4a,7,7a-tetrahydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 89381180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).