propan-2-yl 2-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate

C25H32ClFN5O8P — CID 143327744

About propan-2-yl 2-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate

propan-2-yl 2-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate (PubChem CID 143327744) has the molecular formula C25H32ClFN5O8P and a molecular weight of 615.98 g/mol. Its IUPAC name is propan-2-yl 2-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 143327744
• Molecular Formula: C25H32ClFN5O8P
• Molecular Weight: 615.98 g/mol
• Exact Mass: 615.17
• IUPAC Name: propan-2-yl 2-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate
• SMILES: CC(C)OC(=O)C(C)(C)NP(=O)(OCC1OC(n2cc(F)c3c(N)ncnc32)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1
• InChI: InChI=1S/C25H32ClFN5O8P/c1-13(2)38-23(34)24(3,4)31-41(36,40-15-8-6-14(26)7-9-15)37-11-17-19(33)25(5,35)22(39-17)32-10-16(27)18-20(28)29-12-30-21(18)32/h6-10,12-13,17,19,22,33,35H,11H2,1-5H3,(H,31,36)(H2,28,29,30)/t17?,19-,22?,25-,41?/m1/s1
• InChIKey: JFAYEXISKJOYAW-IWDJLWKESA-N
• XLogP: 3.34
• TPSA: 180.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.98
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate (CID 143327744) is propan-2-yl 2-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate.

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

The canonical SMILES for propan-2-yl 2-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate is CC(C)OC(=O)C(C)(C)NP(=O)(OCC1OC(n2cc(F)c3c(N)ncnc32)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1.

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

The InChIKey is JFAYEXISKJOYAW-IWDJLWKESA-N. The full InChI is InChI=1S/C25H32ClFN5O8P/c1-13(2)38-23(34)24(3,4)31-41(36,40-15-8-6-14(26)7-9-15)37-11-17-19(33)25(5,35)22(39-17)32-10-16(27)18-20(28)29-12-30-21(18)32/h6-10,12-13,17,19,22,33,35H,11H2,1-5H3,(H,31,36)(H2,28,29,30)/t17?,19-,22?,25-,41?/m1/s1.

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

propan-2-yl 2-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate has a molecular weight of 615.98 g/mol, XLogP of 3.34, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(3R,4R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 143327744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).