methyl 2-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate

C22H27ClN5O8P — CID 143327162

About methyl 2-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate

methyl 2-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate (PubChem CID 143327162) has the molecular formula C22H27ClN5O8P and a molecular weight of 555.91 g/mol. Its IUPAC name is methyl 2-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
• PubChem CID: 143327162
• Molecular Formula: C22H27ClN5O8P
• Molecular Weight: 555.91 g/mol
• Exact Mass: 555.13
• IUPAC Name: methyl 2-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
• SMILES: COC(=O)C(C)NP(=O)(OCC1OC(n2ccc3c(N)ncnc32)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1
• InChI: InChI=1S/C22H27ClN5O8P/c1-12(20(30)33-3)27-37(32,36-14-6-4-13(23)5-7-14)34-10-16-17(29)22(2,31)21(35-16)28-9-8-15-18(24)25-11-26-19(15)28/h4-9,11-12,16-17,21,29,31H,10H2,1-3H3,(H,27,32)(H2,24,25,26)/t12?,16?,17-,21?,22-,37?/m1/s1
• InChIKey: OIKZLYQICYNEIR-PRTNFDBLSA-N
• XLogP: 2.03
• TPSA: 180.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.91
LogP ≤ 5	2.03
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 methyl 2-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The IUPAC name of methyl 2-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate (CID 143327162) is methyl 2-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate.

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

The canonical SMILES for methyl 2-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate is COC(=O)C(C)NP(=O)(OCC1OC(n2ccc3c(N)ncnc32)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1.

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

The InChIKey is OIKZLYQICYNEIR-PRTNFDBLSA-N. The full InChI is InChI=1S/C22H27ClN5O8P/c1-12(20(30)33-3)27-37(32,36-14-6-4-13(23)5-7-14)34-10-16-17(29)22(2,31)21(35-16)28-9-8-15-18(24)25-11-26-19(15)28/h4-9,11-12,16-17,21,29,31H,10H2,1-3H3,(H,27,32)(H2,24,25,26)/t12?,16?,17-,21?,22-,37?/m1/s1.

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

methyl 2-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 555.91 g/mol, XLogP of 2.03, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 143327162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).