ethyl 1-[[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]amino]cyclopentane-1-carboxylate

C23H38N7O8P — CID 70800347

About ethyl 1-[[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]amino]cyclopentane-1-carboxylate

ethyl 1-[[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]amino]cyclopentane-1-carboxylate (PubChem CID 70800347) has the molecular formula C23H38N7O8P and a molecular weight of 571.57 g/mol. Its IUPAC name is ethyl 1-[[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]amino]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]amino]cyclopentane-1-carboxylate
• PubChem CID: 70800347
• Molecular Formula: C23H38N7O8P
• Molecular Weight: 571.57 g/mol
• Exact Mass: 571.25
• IUPAC Name: ethyl 1-[[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]amino]cyclopentane-1-carboxylate
• SMILES: CCOC(=O)C1(NP(=O)(NC(C)C)OC[C@H]2O[C@@H](n3cnc4c(OC)nc(N)nc43)[C@@](C)(O)C2O)CCCC1
• InChI: InChI=1S/C23H38N7O8P/c1-6-36-20(32)23(9-7-8-10-23)29-39(34,28-13(2)3)37-11-14-16(31)22(4,33)19(38-14)30-12-25-15-17(30)26-21(24)27-18(15)35-5/h12-14,16,19,31,33H,6-11H2,1-5H3,(H2,24,26,27)(H2,28,29,34)/t14-,16?,19-,22+,39?/m1/s1
• InChIKey: QGHTYVROMABQEB-OTRHLWOWSA-N
• XLogP: 1.01
• TPSA: 205.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.57
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]amino]cyclopentane-1-carboxylate?

The IUPAC name of ethyl 1-[[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]amino]cyclopentane-1-carboxylate (CID 70800347) is ethyl 1-[[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]amino]cyclopentane-1-carboxylate.

What is the SMILES notation for ethyl 1-[[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]amino]cyclopentane-1-carboxylate?

The canonical SMILES for ethyl 1-[[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]amino]cyclopentane-1-carboxylate is CCOC(=O)C1(NP(=O)(NC(C)C)OC[C@H]2O[C@@H](n3cnc4c(OC)nc(N)nc43)[C@@](C)(O)C2O)CCCC1.

What is the InChIKey of ethyl 1-[[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]amino]cyclopentane-1-carboxylate?

The InChIKey is QGHTYVROMABQEB-OTRHLWOWSA-N. The full InChI is InChI=1S/C23H38N7O8P/c1-6-36-20(32)23(9-7-8-10-23)29-39(34,28-13(2)3)37-11-14-16(31)22(4,33)19(38-14)30-12-25-15-17(30)26-21(24)27-18(15)35-5/h12-14,16,19,31,33H,6-11H2,1-5H3,(H2,24,26,27)(H2,28,29,34)/t14-,16?,19-,22+,39?/m1/s1.

What are the key properties of ethyl 1-[[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]amino]cyclopentane-1-carboxylate?

ethyl 1-[[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]amino]cyclopentane-1-carboxylate has a molecular weight of 571.57 g/mol, XLogP of 1.01, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 70800347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).