methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H28N5O9P — CID 130206943

About methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 130206943) has the molecular formula C23H28N5O9P and a molecular weight of 549.48 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 130206943
• Molecular Formula: C23H28N5O9P
• Molecular Weight: 549.48 g/mol
• Exact Mass: 549.16
• IUPAC Name: methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(C(N)=O)c3cnc(C)nc32)[C@H](O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C23H28N5O9P/c1-12(23(32)34-3)27-38(33,37-14-7-5-4-6-8-14)35-11-17-18(29)19(30)22(36-17)28-10-16(20(24)31)15-9-25-13(2)26-21(15)28/h4-10,12,17-19,22,29-30H,11H2,1-3H3,(H2,24,31)(H,27,33)/t12-,17+,18+,19+,22+,38?/m0/s1
• InChIKey: RKZJWCKJELIFGN-JQNZKGRISA-N
• XLogP: 0.81
• TPSA: 197.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.48
LogP ≤ 5	0.81
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 (2S)-2-[[[(2R,3S,4R,5R)-5-(5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 130206943) is methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cc(C(N)=O)c3cnc(C)nc32)[C@H](O)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is RKZJWCKJELIFGN-JQNZKGRISA-N. The full InChI is InChI=1S/C23H28N5O9P/c1-12(23(32)34-3)27-38(33,37-14-7-5-4-6-8-14)35-11-17-18(29)19(30)22(36-17)28-10-16(20(24)31)15-9-25-13(2)26-21(15)28/h4-10,12,17-19,22,29-30H,11H2,1-3H3,(H2,24,31)(H,27,33)/t12-,17+,18+,19+,22+,38?/m0/s1.

What are the key properties of methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 549.48 g/mol, XLogP of 0.81, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2R,3S,4R,5R)-5-(5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 130206943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).