methyl (2S)-2-[[[(2R,3R)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate

C23H42N5O10P — CID 129032447

About methyl (2S)-2-[[[(2R,3R)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate

methyl (2S)-2-[[[(2R,3R)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate (PubChem CID 129032447) has the molecular formula C23H42N5O10P and a molecular weight of 579.59 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,3R)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2R,3R)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
• PubChem CID: 129032447
• Molecular Formula: C23H42N5O10P
• Molecular Weight: 579.59 g/mol
• Exact Mass: 579.27
• IUPAC Name: methyl (2S)-2-[[[(2R,3R)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
• SMILES: COC(=O)[C@H](CC(C)C)NP(=O)(N[C@@H](CC(C)C)C(=O)OC)OC[C@@H](OCn1ccc(N)nc1=O)[C@H](O)CO
• InChI: InChI=1S/C23H42N5O10P/c1-14(2)9-16(21(31)35-5)26-39(34,27-17(10-15(3)4)22(32)36-6)38-12-19(18(30)11-29)37-13-28-8-7-20(24)25-23(28)33/h7-8,14-19,29-30H,9-13H2,1-6H3,(H2,24,25,33)(H2,26,27,34)/t16-,17-,18+,19+/m0/s1
• InChIKey: PYWRCRQRJMQKPR-INDMIFKZSA-N
• XLogP: 0.00
• TPSA: 213.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.59
LogP ≤ 5	0.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2R,3R)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate?

The IUPAC name of methyl (2S)-2-[[[(2R,3R)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate (CID 129032447) is methyl (2S)-2-[[[(2R,3R)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl (2S)-2-[[[(2R,3R)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for methyl (2S)-2-[[[(2R,3R)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NP(=O)(N[C@@H](CC(C)C)C(=O)OC)OC[C@@H](OCn1ccc(N)nc1=O)[C@H](O)CO.

What is the InChIKey of methyl (2S)-2-[[[(2R,3R)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate?

The InChIKey is PYWRCRQRJMQKPR-INDMIFKZSA-N. The full InChI is InChI=1S/C23H42N5O10P/c1-14(2)9-16(21(31)35-5)26-39(34,27-17(10-15(3)4)22(32)36-6)38-12-19(18(30)11-29)37-13-28-8-7-20(24)25-23(28)33/h7-8,14-19,29-30H,9-13H2,1-6H3,(H2,24,25,33)(H2,26,27,34)/t16-,17-,18+,19+/m0/s1.

What are the key properties of methyl (2S)-2-[[[(2R,3R)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate?

methyl (2S)-2-[[[(2R,3R)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate has a molecular weight of 579.59 g/mol, XLogP of 0.00, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2R,3R)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-3,4-dihydroxybutoxy]-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 129032447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).