propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate

C51H64Cl2F2N10O16P2 — CID 137177728

About propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 137177728) has the molecular formula C51H64Cl2F2N10O16P2 and a molecular weight of 1243.98 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 137177728
• Molecular Formula: C51H64Cl2F2N10O16P2
• Molecular Weight: 1243.98 g/mol
• Exact Mass: 1242.33
• IUPAC Name: propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)OC(C)(C)[C@H]1O[C@@H](n2ccc3c(=O)[nH]c(NC(C)OC(=O)[C@H](C)N[P@@](=O)(Oc4ccccc4)OC(C)(C)[C@H]4O[C@@H](n5ccc6c(=O)[nH]c(N)nc65)[C@@](Cl)(CF)C4O)nc32)[C@@](Cl)(CF)C1O
• InChI: InChI=1S/C51H64Cl2F2N10O16P2/c1-26(2)74-42(70)27(3)62-82(72,78-30-16-12-10-13-17-30)80-49(8,9)37-35(67)51(53,25-55)45(77-37)65-23-21-33-39(65)59-47(61-41(33)69)57-29(5)75-43(71)28(4)63-83(73,79-31-18-14-11-15-19-31)81-48(6,7)36-34(66)50(52,24-54)44(76-36)64-22-20-32-38(64)58-46(56)60-40(32)68/h10-23,26-29,34-37,44-45,66-67H,24-25H2,1-9H3,(H,62,72)(H,63,73)(H3,56,58,60,68)(H2,57,59,61,69)/t27-,28-,29?,34?,35?,36-,37-,44+,45+,50+,51+,82?,83+/m0/s1
• InChIKey: KDAUFVYGKHVCJF-BYBCRUJZSA-N
• XLogP: 6.63
• TPSA: 346.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1243.98
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate (CID 137177728) is propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)OC(C)(C)[C@H]1O[C@@H](n2ccc3c(=O)[nH]c(NC(C)OC(=O)[C@H](C)N[P@@](=O)(Oc4ccccc4)OC(C)(C)[C@H]4O[C@@H](n5ccc6c(=O)[nH]c(N)nc65)[C@@](Cl)(CF)C4O)nc32)[C@@](Cl)(CF)C1O.

What is the InChIKey of propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is KDAUFVYGKHVCJF-BYBCRUJZSA-N. The full InChI is InChI=1S/C51H64Cl2F2N10O16P2/c1-26(2)74-42(70)27(3)62-82(72,78-30-16-12-10-13-17-30)80-49(8,9)37-35(67)51(53,25-55)45(77-37)65-23-21-33-39(65)59-47(61-41(33)69)57-29(5)75-43(71)28(4)63-83(73,79-31-18-14-11-15-19-31)81-48(6,7)36-34(66)50(52,24-54)44(76-36)64-22-20-32-38(64)58-46(56)60-40(32)68/h10-23,26-29,34-37,44-45,66-67H,24-25H2,1-9H3,(H,62,72)(H,63,73)(H3,56,58,60,68)(H2,57,59,61,69)/t27-,28-,29?,34?,35?,36-,37-,44+,45+,50+,51+,82?,83+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 1243.98 g/mol, XLogP of 6.63, 24 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[2-[(2S,4R,5R)-5-[2-[1-[(2S)-2-[[2-[(2S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoyl]oxyethylamino]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yloxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 137177728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).