[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

C16H22N8O6 — CID 165408732

About [(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (PubChem CID 165408732) has the molecular formula C16H22N8O6 and a molecular weight of 422.40 g/mol. Its IUPAC name is [(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

• Compound Name: [(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
• PubChem CID: 165408732
• Molecular Formula: C16H22N8O6
• Molecular Weight: 422.40 g/mol
• Exact Mass: 422.17
• IUPAC Name: [(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
• SMILES: N#C[C@@]1(n2ccc(N)nc2=O)OC(COC(=O)[C@@H](N)CCCN=C(N)N)=C(O)C1O
• InChI: InChI=1S/C16H22N8O6/c17-7-16(24-5-3-10(19)23-15(24)28)12(26)11(25)9(30-16)6-29-13(27)8(18)2-1-4-22-14(20)21/h3,5,8,12,25-26H,1-2,4,6,18H2,(H2,19,23,28)(H4,20,21,22)/t8-,12?,16+/m0/s1
• InChIKey: OECVKHWHPSVPTH-IEDXIUFRSA-N
• XLogP: -2.91
• TPSA: 251.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	422.40
LogP ≤ 5	-2.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?

The IUPAC name of [(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (CID 165408732) is [(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.

What is the SMILES notation for [(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?

The canonical SMILES for [(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is N#C[C@@]1(n2ccc(N)nc2=O)OC(COC(=O)[C@@H](N)CCCN=C(N)N)=C(O)C1O.

What is the InChIKey of [(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?

The InChIKey is OECVKHWHPSVPTH-IEDXIUFRSA-N. The full InChI is InChI=1S/C16H22N8O6/c17-7-16(24-5-3-10(19)23-15(24)28)12(26)11(25)9(30-16)6-29-13(27)8(18)2-1-4-22-14(20)21/h3,5,8,12,25-26H,1-2,4,6,18H2,(H2,19,23,28)(H4,20,21,22)/t8-,12?,16+/m0/s1.

What are the key properties of [(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?

[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate has a molecular weight of 422.40 g/mol, XLogP of -2.91, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 165408732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).