propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]sulfanyl-2-(methoxycarbonylamino)propanoate

C26H42N7O12PS — CID 90055700

About propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]sulfanyl-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]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]sulfanyl-2-(methoxycarbonylamino)propanoate (PubChem CID 90055700) has the molecular formula C26H42N7O12PS and a molecular weight of 707.70 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]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]sulfanyl-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]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]sulfanyl-2-(methoxycarbonylamino)propanoate
• PubChem CID: 90055700
• Molecular Formula: C26H42N7O12PS
• Molecular Weight: 707.70 g/mol
• Exact Mass: 707.23
• 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]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]sulfanyl-2-(methoxycarbonylamino)propanoate
• SMILES: COC(=O)N[C@H](CSP(=O)(N[C@H](C)C(=O)OC(C)C)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(N)nc32)[C@](C)(O)[C@@H]1O)C(=O)OC(C)C
• InChI: InChI=1S/C26H42N7O12PS/c1-12(2)43-21(35)14(5)32-46(39,47-10-15(29-25(37)41-8)22(36)44-13(3)4)42-9-16-18(34)26(6,38)23(45-16)33-11-28-17-19(33)30-24(27)31-20(17)40-7/h11-16,18,23,34,38H,9-10H2,1-8H3,(H,29,37)(H,32,39)(H2,27,30,31)/t14-,15-,16-,18-,23-,26-,46?/m1/s1
• InChIKey: SMWOIAVSEWOEJJ-RAZZSJOPSA-N
• XLogP: 0.89
• TPSA: 257.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.70
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]sulfanyl-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]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]sulfanyl-2-(methoxycarbonylamino)propanoate (CID 90055700) is propan-2-yl (2S)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]sulfanyl-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]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]sulfanyl-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]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]sulfanyl-2-(methoxycarbonylamino)propanoate is COC(=O)N[C@H](CSP(=O)(N[C@H](C)C(=O)OC(C)C)OC[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]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]sulfanyl-2-(methoxycarbonylamino)propanoate?

The InChIKey is SMWOIAVSEWOEJJ-RAZZSJOPSA-N. The full InChI is InChI=1S/C26H42N7O12PS/c1-12(2)43-21(35)14(5)32-46(39,47-10-15(29-25(37)41-8)22(36)44-13(3)4)42-9-16-18(34)26(6,38)23(45-16)33-11-28-17-19(33)30-24(27)31-20(17)40-7/h11-16,18,23,34,38H,9-10H2,1-8H3,(H,29,37)(H,32,39)(H2,27,30,31)/t14-,15-,16-,18-,23-,26-,46?/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]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]sulfanyl-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]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]sulfanyl-2-(methoxycarbonylamino)propanoate has a molecular weight of 707.70 g/mol, XLogP of 0.89, 15 rotatable bonds, 5 hydrogen bond donors, and 18 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]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]sulfanyl-2-(methoxycarbonylamino)propanoate is sourced from PubChem (CID 90055700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).