actinium;[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]azanide

C10H17AcN4O6- — CID 59051033

About actinium;[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]azanide

actinium;[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]azanide (PubChem CID 59051033) has the molecular formula C10H17AcN4O6- and a molecular weight of 516.27 g/mol. Its IUPAC name is actinium;[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]azanide.

Molecular Properties

• Compound Name: actinium;[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]azanide
• PubChem CID: 59051033
• Molecular Formula: C10H17AcN4O6-
• Molecular Weight: 516.27 g/mol
• Exact Mass: 516.14
• IUPAC Name: actinium;[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]azanide
• SMILES: [Ac].[NH-][C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
• InChI: InChI=1S/C10H17N4O6.Ac/c11-6-3(14-10(12)13)1-5(9(18)19)20-8(6)7(17)4(16)2-15;/h1,3-4,6-8,11,15-17H,2H2,(H,18,19)(H4,12,13,14);/q-1;/t3-,4+,6+,7+,8+;/m0./s1
• InChIKey: VCCPDFZTVBKXIU-AFJOUCPTSA-N
• XLogP: -2.87
• TPSA: 195.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.27
LogP ≤ 5	-2.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of actinium;[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]azanide?

The IUPAC name of actinium;[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]azanide (CID 59051033) is actinium;[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]azanide.

What is the SMILES notation for actinium;[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]azanide?

The canonical SMILES for actinium;[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]azanide is [Ac].[NH-][C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N.

What is the InChIKey of actinium;[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]azanide?

The InChIKey is VCCPDFZTVBKXIU-AFJOUCPTSA-N. The full InChI is InChI=1S/C10H17N4O6.Ac/c11-6-3(14-10(12)13)1-5(9(18)19)20-8(6)7(17)4(16)2-15;/h1,3-4,6-8,11,15-17H,2H2,(H,18,19)(H4,12,13,14);/q-1;/t3-,4+,6+,7+,8+;/m0./s1.

What are the key properties of actinium;[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]azanide?

actinium;[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]azanide has a molecular weight of 516.27 g/mol, XLogP of -2.87, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;[(2R,3R,4S)-6-carboxy-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]azanide is sourced from PubChem (CID 59051033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).