(2S)-2-amino-3-[4-[2-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-[2-(7H-purin-6-ylamino)ethyl]amino]phenyl]propanoic acid

C28H34N12O5 — CID 102216323

About (2S)-2-amino-3-[4-[2-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-[2-(7H-purin-6-ylamino)ethyl]amino]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-[2-(7H-purin-6-ylamino)ethyl]amino]phenyl]propanoic acid (PubChem CID 102216323) has the molecular formula C28H34N12O5 and a molecular weight of 618.66 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-[2-(7H-purin-6-ylamino)ethyl]amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[2-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-[2-(7H-purin-6-ylamino)ethyl]amino]phenyl]propanoic acid
• PubChem CID: 102216323
• Molecular Formula: C28H34N12O5
• Molecular Weight: 618.66 g/mol
• Exact Mass: 618.28
• IUPAC Name: (2S)-2-amino-3-[4-[2-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-[2-(7H-purin-6-ylamino)ethyl]amino]phenyl]propanoic acid
• SMILES: N[C@@H](Cc1ccc(N(CCNc2ncnc3c2ncn3[C@H]2C[C@H](O)[C@@H](CO)O2)CCNc2ncnc3nc[nH]c23)cc1)C(=O)O
• InChI: InChI=1S/C28H34N12O5/c29-18(28(43)44)9-16-1-3-17(4-2-16)39(7-5-30-24-22-25(33-12-32-22)35-13-34-24)8-6-31-26-23-27(37-14-36-26)40(15-38-23)21-10-19(42)20(11-41)45-21/h1-4,12-15,18-21,41-42H,5-11,29H2,(H,43,44)(H,31,36,37)(H2,30,32,33,34,35)/t18-,19-,20+,21+/m0/s1
• InChIKey: GQZSUALXNXTXOA-UWHLTILDSA-N
• XLogP: 0.12
• TPSA: 238.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.66
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-[2-(7H-purin-6-ylamino)ethyl]amino]phenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[4-[2-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-[2-(7H-purin-6-ylamino)ethyl]amino]phenyl]propanoic acid (CID 102216323) is (2S)-2-amino-3-[4-[2-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-[2-(7H-purin-6-ylamino)ethyl]amino]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[4-[2-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-[2-(7H-purin-6-ylamino)ethyl]amino]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[4-[2-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-[2-(7H-purin-6-ylamino)ethyl]amino]phenyl]propanoic acid is N[C@@H](Cc1ccc(N(CCNc2ncnc3c2ncn3[C@H]2C[C@H](O)[C@@H](CO)O2)CCNc2ncnc3nc[nH]c23)cc1)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[4-[2-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-[2-(7H-purin-6-ylamino)ethyl]amino]phenyl]propanoic acid?

The InChIKey is GQZSUALXNXTXOA-UWHLTILDSA-N. The full InChI is InChI=1S/C28H34N12O5/c29-18(28(43)44)9-16-1-3-17(4-2-16)39(7-5-30-24-22-25(33-12-32-22)35-13-34-24)8-6-31-26-23-27(37-14-36-26)40(15-38-23)21-10-19(42)20(11-41)45-21/h1-4,12-15,18-21,41-42H,5-11,29H2,(H,43,44)(H,31,36,37)(H2,30,32,33,34,35)/t18-,19-,20+,21+/m0/s1.

What are the key properties of (2S)-2-amino-3-[4-[2-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-[2-(7H-purin-6-ylamino)ethyl]amino]phenyl]propanoic acid?

(2S)-2-amino-3-[4-[2-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-[2-(7H-purin-6-ylamino)ethyl]amino]phenyl]propanoic acid has a molecular weight of 618.66 g/mol, XLogP of 0.12, 14 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[2-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl-[2-(7H-purin-6-ylamino)ethyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 102216323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).