[(2R,3S,4R,5R)-5-[4-amino-2-[4-(1-aminoethylideneamino)butylimino]-1-pyridinyl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

C16H29N5O10P2 — CID 165053190

About [(2R,3S,4R,5R)-5-[4-amino-2-[4-(1-aminoethylideneamino)butylimino]-1-pyridinyl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,3S,4R,5R)-5-[4-amino-2-[4-(1-aminoethylideneamino)butylimino]-1-pyridinyl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 165053190) has the molecular formula C16H29N5O10P2 and a molecular weight of 513.38 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-amino-2-[4-(1-aminoethylideneamino)butylimino]-1-pyridinyl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[4-amino-2-[4-(1-aminoethylideneamino)butylimino]-1-pyridinyl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
• PubChem CID: 165053190
• Molecular Formula: C16H29N5O10P2
• Molecular Weight: 513.38 g/mol
• Exact Mass: 513.14
• IUPAC Name: [(2R,3S,4R,5R)-5-[4-amino-2-[4-(1-aminoethylideneamino)butylimino]-1-pyridinyl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
• SMILES: C/C(N)=N\CCCC/N=c1\cc(N)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
• InChI: InChI=1S/C16H29N5O10P2/c1-10(17)19-5-2-3-6-20-13-8-11(18)4-7-21(13)16-14(22)15(31-33(26,27)28)12(30-16)9-29-32(23,24)25/h4,7-8,12,14-16,22H,2-3,5-6,9,18H2,1H3,(H2,17,19)(H2,23,24,25)(H2,26,27,28)/b20-13+/t12-,14-,15-,16-/m1/s1
• InChIKey: PZMDVJWBCNLTID-ANQVTAEDSA-N
• XLogP: -1.03
• TPSA: 244.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.38
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[4-amino-2-[4-(1-aminoethylideneamino)butylimino]-1-pyridinyl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-[4-amino-2-[4-(1-aminoethylideneamino)butylimino]-1-pyridinyl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 165053190) is [(2R,3S,4R,5R)-5-[4-amino-2-[4-(1-aminoethylideneamino)butylimino]-1-pyridinyl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[4-amino-2-[4-(1-aminoethylideneamino)butylimino]-1-pyridinyl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-[4-amino-2-[4-(1-aminoethylideneamino)butylimino]-1-pyridinyl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is C/C(N)=N\CCCC/N=c1\cc(N)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-[4-amino-2-[4-(1-aminoethylideneamino)butylimino]-1-pyridinyl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

The InChIKey is PZMDVJWBCNLTID-ANQVTAEDSA-N. The full InChI is InChI=1S/C16H29N5O10P2/c1-10(17)19-5-2-3-6-20-13-8-11(18)4-7-21(13)16-14(22)15(31-33(26,27)28)12(30-16)9-29-32(23,24)25/h4,7-8,12,14-16,22H,2-3,5-6,9,18H2,1H3,(H2,17,19)(H2,23,24,25)(H2,26,27,28)/b20-13+/t12-,14-,15-,16-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[4-amino-2-[4-(1-aminoethylideneamino)butylimino]-1-pyridinyl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?

[(2R,3S,4R,5R)-5-[4-amino-2-[4-(1-aminoethylideneamino)butylimino]-1-pyridinyl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 513.38 g/mol, XLogP of -1.03, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[4-amino-2-[4-(1-aminoethylideneamino)butylimino]-1-pyridinyl]-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 165053190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).