propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]oxy-phenoxy-phosphanylidene-λ5-phosphanyl]amino]propanoate

C21H29ClN4O7P2 — CID 118639206

About propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]oxy-phenoxy-phosphanylidene-λ5-phosphanyl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]oxy-phenoxy-phosphanylidene-λ5-phosphanyl]amino]propanoate (PubChem CID 118639206) has the molecular formula C21H29ClN4O7P2 and a molecular weight of 546.89 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]oxy-phenoxy-phosphanylidene-λ5-phosphanyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]oxy-phenoxy-phosphanylidene-λ5-phosphanyl]amino]propanoate
• PubChem CID: 118639206
• Molecular Formula: C21H29ClN4O7P2
• Molecular Weight: 546.89 g/mol
• Exact Mass: 546.12
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]oxy-phenoxy-phosphanylidene-λ5-phosphanyl]amino]propanoate
• SMILES: [H]P=P(N[C@H](C)C(=O)OC(C)C)(Oc1ccccc1)O[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(Cl)[C@@H]1O
• InChI: InChI=1S/C21H29ClN4O7P2/c1-12(2)30-17(28)13(3)25-35(34,32-14-8-6-5-7-9-14)33-18-16(27)21(4,22)19(31-18)26-11-10-15(23)24-20(26)29/h5-13,16,18-19,25,27,34H,1-4H3,(H2,23,24,29)/t13-,16-,18-,19-,21-,35?/m1/s1
• InChIKey: MEIQLMCDLBBNSF-XRNFOKILSA-N
• XLogP: 2.88
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.89
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]oxy-phenoxy-phosphanylidene-λ5-phosphanyl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]oxy-phenoxy-phosphanylidene-λ5-phosphanyl]amino]propanoate (CID 118639206) is propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]oxy-phenoxy-phosphanylidene-λ5-phosphanyl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]oxy-phenoxy-phosphanylidene-λ5-phosphanyl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]oxy-phenoxy-phosphanylidene-λ5-phosphanyl]amino]propanoate is [H]P=P(N[C@H](C)C(=O)OC(C)C)(Oc1ccccc1)O[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(Cl)[C@@H]1O.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]oxy-phenoxy-phosphanylidene-λ5-phosphanyl]amino]propanoate?

The InChIKey is MEIQLMCDLBBNSF-XRNFOKILSA-N. The full InChI is InChI=1S/C21H29ClN4O7P2/c1-12(2)30-17(28)13(3)25-35(34,32-14-8-6-5-7-9-14)33-18-16(27)21(4,22)19(31-18)26-11-10-15(23)24-20(26)29/h5-13,16,18-19,25,27,34H,1-4H3,(H2,23,24,29)/t13-,16-,18-,19-,21-,35?/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]oxy-phenoxy-phosphanylidene-λ5-phosphanyl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]oxy-phenoxy-phosphanylidene-λ5-phosphanyl]amino]propanoate has a molecular weight of 546.89 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]oxy-phenoxy-phosphanylidene-λ5-phosphanyl]amino]propanoate is sourced from PubChem (CID 118639206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).