propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanyl]-2-(methoxycarbonylamino)propanoate

C20H30N6O9S — CID 90399088

About propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanyl]-2-(methoxycarbonylamino)propanoate

propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanyl]-2-(methoxycarbonylamino)propanoate (PubChem CID 90399088) has the molecular formula C20H30N6O9S and a molecular weight of 530.56 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanyl]-2-(methoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanyl]-2-(methoxycarbonylamino)propanoate
• PubChem CID: 90399088
• Molecular Formula: C20H30N6O9S
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.18
• IUPAC Name: propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanyl]-2-(methoxycarbonylamino)propanoate
• SMILES: COC(=O)N[C@H](CSOC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O)C(=O)OC(C)C
• InChI: InChI=1S/C20H30N6O9S/c1-9(2)34-16(28)10(23-19(29)32-5)7-36-33-6-11-13(27)20(3,30)17(35-11)26-8-22-12-14(26)24-18(21)25-15(12)31-4/h8-11,13,17,27,30H,6-7H2,1-5H3,(H,23,29)(H2,21,24,25)/t10-,11-,13-,17-,20-/m1/s1
• InChIKey: AHMGFHCSHFZZFE-BQVSRQKCSA-N
• XLogP: -0.23
• TPSA: 202.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanyl]-2-(methoxycarbonylamino)propanoate?

The IUPAC name of propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanyl]-2-(methoxycarbonylamino)propanoate (CID 90399088) is propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanyl]-2-(methoxycarbonylamino)propanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanyl]-2-(methoxycarbonylamino)propanoate?

The canonical SMILES for propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanyl]-2-(methoxycarbonylamino)propanoate is COC(=O)N[C@H](CSOC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanyl]-2-(methoxycarbonylamino)propanoate?

The InChIKey is AHMGFHCSHFZZFE-BQVSRQKCSA-N. The full InChI is InChI=1S/C20H30N6O9S/c1-9(2)34-16(28)10(23-19(29)32-5)7-36-33-6-11-13(27)20(3,30)17(35-11)26-8-22-12-14(26)24-18(21)25-15(12)31-4/h8-11,13,17,27,30H,6-7H2,1-5H3,(H,23,29)(H2,21,24,25)/t10-,11-,13-,17-,20-/m1/s1.

What are the key properties of propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanyl]-2-(methoxycarbonylamino)propanoate?

propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanyl]-2-(methoxycarbonylamino)propanoate has a molecular weight of 530.56 g/mol, XLogP of -0.23, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxysulfanyl]-2-(methoxycarbonylamino)propanoate is sourced from PubChem (CID 90399088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).