[(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-dihydroxycyclopenten-1-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate

C20H21N5O6 — CID 165408618

About [(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-dihydroxycyclopenten-1-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate

[(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-dihydroxycyclopenten-1-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate (PubChem CID 165408618) has the molecular formula C20H21N5O6 and a molecular weight of 427.42 g/mol. Its IUPAC name is [(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-dihydroxycyclopenten-1-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: [(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-dihydroxycyclopenten-1-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
• PubChem CID: 165408618
• Molecular Formula: C20H21N5O6
• Molecular Weight: 427.42 g/mol
• Exact Mass: 427.15
• IUPAC Name: [(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-dihydroxycyclopenten-1-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
• SMILES: N#C[C@@]1(n2ccc(N)nc2=O)CC(COC(=O)[C@H](N)Cc2ccc(O)cc2)=C(O)C1O
• InChI: InChI=1S/C20H21N5O6/c21-10-20(25-6-5-15(23)24-19(25)30)8-12(16(27)17(20)28)9-31-18(29)14(22)7-11-1-3-13(26)4-2-11/h1-6,14,17,26-28H,7-9,22H2,(H2,23,24,30)/t14-,17?,20+/m1/s1
• InChIKey: ACHIRZCICNTCJP-PHXNHOCBSA-N
• XLogP: -0.56
• TPSA: 197.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.42
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-dihydroxycyclopenten-1-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate?

The IUPAC name of [(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-dihydroxycyclopenten-1-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate (CID 165408618) is [(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-dihydroxycyclopenten-1-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate.

What is the SMILES notation for [(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-dihydroxycyclopenten-1-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate?

The canonical SMILES for [(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-dihydroxycyclopenten-1-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate is N#C[C@@]1(n2ccc(N)nc2=O)CC(COC(=O)[C@H](N)Cc2ccc(O)cc2)=C(O)C1O.

What is the InChIKey of [(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-dihydroxycyclopenten-1-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate?

The InChIKey is ACHIRZCICNTCJP-PHXNHOCBSA-N. The full InChI is InChI=1S/C20H21N5O6/c21-10-20(25-6-5-15(23)24-19(25)30)8-12(16(27)17(20)28)9-31-18(29)14(22)7-11-1-3-13(26)4-2-11/h1-6,14,17,26-28H,7-9,22H2,(H2,23,24,30)/t14-,17?,20+/m1/s1.

What are the key properties of [(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-dihydroxycyclopenten-1-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate?

[(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-dihydroxycyclopenten-1-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate has a molecular weight of 427.42 g/mol, XLogP of -0.56, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-dihydroxycyclopenten-1-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 165408618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).