calcium;1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine;hydride

C21H41CaN7O13 — CID 176537266

About calcium;1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine;hydride

calcium;1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine;hydride (PubChem CID 176537266) has the molecular formula C21H41CaN7O13 and a molecular weight of 639.67 g/mol. Its IUPAC name is calcium;1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine;hydride.

Molecular Properties

• Compound Name: calcium;1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine;hydride
• PubChem CID: 176537266
• Molecular Formula: C21H41CaN7O13
• Molecular Weight: 639.67 g/mol
• Exact Mass: 639.24
• IUPAC Name: calcium;1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine;hydride
• SMILES: [Ca+2].[H-].[H-].[H]/N=C(\N)N[C@H]1[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@](O)(C=O)[C@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC
• InChI: InChI=1S/C21H39N7O13.Ca.2H/c1-26-9-13(35)10(32)5(2-29)38-17(9)41-16-18(39-6(3-30)21(16,37)4-31)40-15-8(28-20(24)25)11(33)7(27-19(22)23)12(34)14(15)36;;;/h4-18,26,29-30,32-37H,2-3H2,1H3,(H4,22,23,27)(H4,24,25,28);;;/q;+2;2*-1/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;;;/m0.../s1
• InChIKey: PPHAGMHHLMWKPS-CZDSEFAFSA-N
• XLogP: -9.13
• TPSA: 354.16 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.67
LogP ≤ 5	-9.13
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 calcium;1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine;hydride?

The IUPAC name of calcium;1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine;hydride (CID 176537266) is calcium;1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine;hydride.

What is the SMILES notation for calcium;1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine;hydride?

The canonical SMILES for calcium;1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine;hydride is [Ca+2].[H-].[H-].[H]/N=C(\N)N[C@H]1[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@](O)(C=O)[C@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC.

What is the InChIKey of calcium;1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine;hydride?

The InChIKey is PPHAGMHHLMWKPS-CZDSEFAFSA-N. The full InChI is InChI=1S/C21H39N7O13.Ca.2H/c1-26-9-13(35)10(32)5(2-29)38-17(9)41-16-18(39-6(3-30)21(16,37)4-31)40-15-8(28-20(24)25)11(33)7(27-19(22)23)12(34)14(15)36;;;/h4-18,26,29-30,32-37H,2-3H2,1H3,(H4,22,23,27)(H4,24,25,28);;;/q;+2;2*-1/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;;;/m0.../s1.

What are the key properties of calcium;1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine;hydride?

calcium;1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine;hydride has a molecular weight of 639.67 g/mol, XLogP of -9.13, 10 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;1-[(1S,2R,3R,4S,5R,6S)-5-(diaminomethylideneamino)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine;hydride is sourced from PubChem (CID 176537266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).