methyl (E)-3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate

C15H18N4O6 — CID 136723135

About methyl (E)-3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate

methyl (E)-3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate (PubChem CID 136723135) has the molecular formula C15H18N4O6 and a molecular weight of 350.33 g/mol. Its IUPAC name is methyl (E)-3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate
• PubChem CID: 136723135
• Molecular Formula: C15H18N4O6
• Molecular Weight: 350.33 g/mol
• Exact Mass: 350.12
• IUPAC Name: methyl (E)-3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c2nc(N)[nH]c(=O)c12
• InChI: InChI=1S/C15H18N4O6/c1-24-11(22)3-2-7-5-19(10-4-8(21)9(6-20)25-10)13-12(7)14(23)18-15(16)17-13/h2-3,5,8-10,20-21H,4,6H2,1H3,(H3,16,17,18,23)/b3-2+/t8-,9+,10+/m0/s1
• InChIKey: UNWUAELQKKEHLP-YJCWOPNRSA-N
• XLogP: -0.87
• TPSA: 152.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.33
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate (CID 136723135) is methyl (E)-3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate is COC(=O)/C=C/c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c2nc(N)[nH]c(=O)c12.

What is the InChIKey of methyl (E)-3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate?

The InChIKey is UNWUAELQKKEHLP-YJCWOPNRSA-N. The full InChI is InChI=1S/C15H18N4O6/c1-24-11(22)3-2-7-5-19(10-4-8(21)9(6-20)25-10)13-12(7)14(23)18-15(16)17-13/h2-3,5,8-10,20-21H,4,6H2,1H3,(H3,16,17,18,23)/b3-2+/t8-,9+,10+/m0/s1.

What are the key properties of methyl (E)-3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate?

methyl (E)-3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate has a molecular weight of 350.33 g/mol, XLogP of -0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 136723135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).