(E)-3-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-(7H-purin-6-ylamino)ethyl]prop-2-enamide

C21H24N10O4 — CID 175677635

About (E)-3-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-(7H-purin-6-ylamino)ethyl]prop-2-enamide

(E)-3-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-(7H-purin-6-ylamino)ethyl]prop-2-enamide (PubChem CID 175677635) has the molecular formula C21H24N10O4 and a molecular weight of 480.49 g/mol. Its IUPAC name is (E)-3-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-(7H-purin-6-ylamino)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-(7H-purin-6-ylamino)ethyl]prop-2-enamide
• PubChem CID: 175677635
• Molecular Formula: C21H24N10O4
• Molecular Weight: 480.49 g/mol
• Exact Mass: 480.20
• IUPAC Name: (E)-3-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-(7H-purin-6-ylamino)ethyl]prop-2-enamide
• SMILES: Nc1ncnc2c1c(/C=C/C(=O)NCCNc1ncnc3nc[nH]c13)cn2[C@H]1C[C@H](O)[C@@H](CO)O1
• InChI: InChI=1S/C21H24N10O4/c22-18-16-11(6-31(21(16)30-9-26-18)15-5-12(33)13(7-32)35-15)1-2-14(34)23-3-4-24-19-17-20(27-8-25-17)29-10-28-19/h1-2,6,8-10,12-13,15,32-33H,3-5,7H2,(H,23,34)(H2,22,26,30)(H2,24,25,27,28,29)/b2-1+/t12-,13+,15+/m0/s1
• InChIKey: VFSLBBOJKGKMGO-QUZPRSSKSA-N
• XLogP: -0.44
• TPSA: 202.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	480.49
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-(7H-purin-6-ylamino)ethyl]prop-2-enamide?

The IUPAC name of (E)-3-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-(7H-purin-6-ylamino)ethyl]prop-2-enamide (CID 175677635) is (E)-3-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-(7H-purin-6-ylamino)ethyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-(7H-purin-6-ylamino)ethyl]prop-2-enamide?

The canonical SMILES for (E)-3-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-(7H-purin-6-ylamino)ethyl]prop-2-enamide is Nc1ncnc2c1c(/C=C/C(=O)NCCNc1ncnc3nc[nH]c13)cn2[C@H]1C[C@H](O)[C@@H](CO)O1.

What is the InChIKey of (E)-3-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-(7H-purin-6-ylamino)ethyl]prop-2-enamide?

The InChIKey is VFSLBBOJKGKMGO-QUZPRSSKSA-N. The full InChI is InChI=1S/C21H24N10O4/c22-18-16-11(6-31(21(16)30-9-26-18)15-5-12(33)13(7-32)35-15)1-2-14(34)23-3-4-24-19-17-20(27-8-25-17)29-10-28-19/h1-2,6,8-10,12-13,15,32-33H,3-5,7H2,(H,23,34)(H2,22,26,30)(H2,24,25,27,28,29)/b2-1+/t12-,13+,15+/m0/s1.

What are the key properties of (E)-3-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-(7H-purin-6-ylamino)ethyl]prop-2-enamide?

(E)-3-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-(7H-purin-6-ylamino)ethyl]prop-2-enamide has a molecular weight of 480.49 g/mol, XLogP of -0.44, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[2-(7H-purin-6-ylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 175677635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).