propan-2-yl 2-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate

C28H38ClN6O10PS — CID 143327678

About propan-2-yl 2-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate

propan-2-yl 2-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 143327678) has the molecular formula C28H38ClN6O10PS and a molecular weight of 717.14 g/mol. Its IUPAC name is propan-2-yl 2-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 143327678
• Molecular Formula: C28H38ClN6O10PS
• Molecular Weight: 717.14 g/mol
• Exact Mass: 716.18
• IUPAC Name: propan-2-yl 2-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc3c(N(NS(C)(=O)=O)C4CC4)ncnc32)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1
• InChI: InChI=1S/C28H38ClN6O10PS/c1-16(2)43-26(37)17(3)32-46(39,45-20-10-6-18(29)7-11-20)42-14-22-23(36)28(4,38)27(44-22)34-13-12-21-24(34)30-15-31-25(21)35(19-8-9-19)33-47(5,40)41/h6-7,10-13,15-17,19,22-23,27,33,36,38H,8-9,14H2,1-5H3,(H,32,39)/t17?,22?,23-,27?,28-,46?/m1/s1
• InChIKey: PFMSWPLFDOVRPH-CNDCOWNDSA-N
• XLogP: 2.66
• TPSA: 203.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.14
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 143327678) is propan-2-yl 2-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc3c(N(NS(C)(=O)=O)C4CC4)ncnc32)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1.

What is the InChIKey of propan-2-yl 2-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The InChIKey is PFMSWPLFDOVRPH-CNDCOWNDSA-N. The full InChI is InChI=1S/C28H38ClN6O10PS/c1-16(2)43-26(37)17(3)32-46(39,45-20-10-6-18(29)7-11-20)42-14-22-23(36)28(4,38)27(44-22)34-13-12-21-24(34)30-15-31-25(21)35(19-8-9-19)33-47(5,40)41/h6-7,10-13,15-17,19,22-23,27,33,36,38H,8-9,14H2,1-5H3,(H,32,39)/t17?,22?,23-,27?,28-,46?/m1/s1.

What are the key properties of propan-2-yl 2-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

propan-2-yl 2-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 717.14 g/mol, XLogP of 2.66, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[(4-chlorophenoxy)-[[(3R,4R)-5-[4-[cyclopropyl(methanesulfonamido)amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 143327678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).