propan-2-yl (2R)-2-[[[(2R,3S,4S)-4-cyano-3-hydroxy-2-methoxy-4-[4-(methylsulfanylcarbonylamino)-2-oxopyrimidin-1-yl]butoxy]-phenoxyphosphoryl]amino]propanoate

C24H32N5O9PS — CID 126538890

IUPACpropan-2-yl (2R)-2-[[[(2R,3S,4S)-4-cyano-3-hydroxy-2-methoxy-4-[4-(methylsulfanylcarbonylamino)-2-oxopyrimidin-1-yl]butoxy]-phenoxyphosphoryl]amino]propanoate
SMILESCO[C@H](COP(=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@H](O)[C@H](C#N)n1ccc(NC(=O)SC)nc1=O
InChIInChI=1S/C24H32N5O9PS/c1-15(2)37-22(31)16(3)28-39(34,38-17-9-7-6-8-10-17)36-14-19(35-4)21(30)18(13-25)29-12-11-20(26-23(29)32)27-24(33)40-5/h6-12,15-16,18-19,21,30H,14H2,1-5H3,(H,28,34)(H,26,27,32,33)/t16-,18+,19-,21+,39?/m1/s1
InChIKeySJGLBAQHWQKZEY-NODSUUBWSA-N
MW597.59 g/mol
LogP2.71
Rot. Bonds14

About propan-2-yl (2R)-2-[[[(2R,3S,4S)-4-cyano-3-hydroxy-2-methoxy-4-[4-(methylsulfanylcarbonylamino)-2-oxopyrimidin-1-yl]butoxy]-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3S,4S)-4-cyano-3-hydroxy-2-methoxy-4-[4-(methylsulfanylcarbonylamino)-2-oxopyrimidin-1-yl]butoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 126538890) has the molecular formula C24H32N5O9PS and a molecular weight of 597.59 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3S,4S)-4-cyano-3-hydroxy-2-methoxy-4-[4-(methylsulfanylcarbonylamino)-2-oxopyrimidin-1-yl]butoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-[[[(2R,3S,4S)-4-cyano-3-hydroxy-2-methoxy-4-[4-(methylsulfanylcarbonylamino)-2-oxopyrimidin-1-yl]butoxy]-phenoxyphosphoryl]amino]propanoate
PubChem CID126538890
Molecular FormulaC24H32N5O9PS
Molecular Weight597.59 g/mol
Exact Mass597.17
IUPAC Namepropan-2-yl (2R)-2-[[[(2R,3S,4S)-4-cyano-3-hydroxy-2-methoxy-4-[4-(methylsulfanylcarbonylamino)-2-oxopyrimidin-1-yl]butoxy]-phenoxyphosphoryl]amino]propanoate
SMILESCO[C@H](COP(=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@H](O)[C@H](C#N)n1ccc(NC(=O)SC)nc1=O
InChIInChI=1S/C24H32N5O9PS/c1-15(2)37-22(31)16(3)28-39(34,38-17-9-7-6-8-10-17)36-14-19(35-4)21(30)18(13-25)29-12-11-20(26-23(29)32)27-24(33)40-5/h6-12,15-16,18-19,21,30H,14H2,1-5H3,(H,28,34)(H,26,27,32,33)/t16-,18+,19-,21+,39?/m1/s1
InChIKeySJGLBAQHWQKZEY-NODSUUBWSA-N
XLogP2.71
TPSA191.10 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.59
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze propan-2-yl (2R)-2-[[[(2R,3S,4S)-4-cyano-3-hydroxy-2-methoxy-4-[4-(methylsulfanylcarbonylamino)-2-oxopyrimidin-1-yl]butoxy]-phenoxyphosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl (2R)-2-[[[(2R,3R)-4-fluoro-2-[2-fluoro-1-[2-oxo-4-[(2,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 126736187
propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-phenoxyphosphoryl]amino]propanoate
CID 126512705
propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate
CID 123557433
propan-2-yl 2-[[2-methylpropoxy(phenoxy)phosphoryl]amino]propanoate
CID 164823812
propan-2-yl 2-[[[(3S)-3,4-dihydroxy-2-methoxy-4-(4-oxo-2-sulfanylidenepyrimidin-1-yl)pentoxy]-phenoxyphosphoryl]amino]propanoate
CID 167036374
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl (2S)-2-[[[(2S)-2-methoxyhex-4-ynoxy]-phenoxyphosphoryl]amino]propanoate
CID 144582269
propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 134267338
propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxy-3-methylbutoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate
CID 143527398
propan-2-yl 2-[[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 140909640
propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate
CID 154993423
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2R,3S,4S)-4-cyano-3-hydroxy-2-methoxy-4-[4-(methylsulfanylcarbonylamino)-2-oxopyrimidin-1-yl]butoxy]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3S,4S)-4-cyano-3-hydroxy-2-methoxy-4-[4-(methylsulfanylcarbonylamino)-2-oxopyrimidin-1-yl]butoxy]-phenoxyphosphoryl]amino]propanoate (CID 126538890) is propan-2-yl (2R)-2-[[[(2R,3S,4S)-4-cyano-3-hydroxy-2-methoxy-4-[4-(methylsulfanylcarbonylamino)-2-oxopyrimidin-1-yl]butoxy]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3S,4S)-4-cyano-3-hydroxy-2-methoxy-4-[4-(methylsulfanylcarbonylamino)-2-oxopyrimidin-1-yl]butoxy]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3S,4S)-4-cyano-3-hydroxy-2-methoxy-4-[4-(methylsulfanylcarbonylamino)-2-oxopyrimidin-1-yl]butoxy]-phenoxyphosphoryl]amino]propanoate is CO[C@H](COP(=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@H](O)[C@H](C#N)n1ccc(NC(=O)SC)nc1=O.
What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3S,4S)-4-cyano-3-hydroxy-2-methoxy-4-[4-(methylsulfanylcarbonylamino)-2-oxopyrimidin-1-yl]butoxy]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is SJGLBAQHWQKZEY-NODSUUBWSA-N. The full InChI is InChI=1S/C24H32N5O9PS/c1-15(2)37-22(31)16(3)28-39(34,38-17-9-7-6-8-10-17)36-14-19(35-4)21(30)18(13-25)29-12-11-20(26-23(29)32)27-24(33)40-5/h6-12,15-16,18-19,21,30H,14H2,1-5H3,(H,28,34)(H,26,27,32,33)/t16-,18+,19-,21+,39?/m1/s1.
What are the key properties of propan-2-yl (2R)-2-[[[(2R,3S,4S)-4-cyano-3-hydroxy-2-methoxy-4-[4-(methylsulfanylcarbonylamino)-2-oxopyrimidin-1-yl]butoxy]-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2R)-2-[[[(2R,3S,4S)-4-cyano-3-hydroxy-2-methoxy-4-[4-(methylsulfanylcarbonylamino)-2-oxopyrimidin-1-yl]butoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 597.59 g/mol, XLogP of 2.71, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-[[[(2R,3S,4S)-4-cyano-3-hydroxy-2-methoxy-4-[4-(methylsulfanylcarbonylamino)-2-oxopyrimidin-1-yl]butoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 126538890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).