(2S,3R,4R,5R)-5-[(1R,2S,3S,4R,5S,6R)-2-carbamimidamido-4-(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolane-3-carboxylic acid

C21H39N7O13 — CID 176519403

About (2S,3R,4R,5R)-5-[(1R,2S,3S,4R,5S,6R)-2-carbamimidamido-4-(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolane-3-carboxylic acid

(2S,3R,4R,5R)-5-[(1R,2S,3S,4R,5S,6R)-2-carbamimidamido-4-(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolane-3-carboxylic acid (PubChem CID 176519403) has the molecular formula C21H39N7O13 and a molecular weight of 597.58 g/mol. Its IUPAC name is (2S,3R,4R,5R)-5-[(1R,2S,3S,4R,5S,6R)-2-carbamimidamido-4-(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolane-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4R,5R)-5-[(1R,2S,3S,4R,5S,6R)-2-carbamimidamido-4-(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolane-3-carboxylic acid
• PubChem CID: 176519403
• Molecular Formula: C21H39N7O13
• Molecular Weight: 597.58 g/mol
• Exact Mass: 597.26
• IUPAC Name: (2S,3R,4R,5R)-5-[(1R,2S,3S,4R,5S,6R)-2-carbamimidamido-4-(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolane-3-carboxylic acid
• SMILES: [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](C)[C@](O)(C(=O)O)[C@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC
• InChI: InChI=1S/C21H39N7O13/c1-4-21(37,18(35)36)15(41-16-8(26-2)12(33)9(30)5(3-29)39-16)17(38-4)40-14-7(28-20(24)25)10(31)6(27-19(22)23)11(32)13(14)34/h4-17,26,29-34,37H,3H2,1-2H3,(H,35,36)(H4,22,23,27)(H4,24,25,28)/t4-,5-,6+,7-,8-,9-,10+,11-,12-,13+,14+,15-,16-,17-,21+/m0/s1
• InChIKey: SQAMTVFSXLISIV-UQHZJGBMSA-N
• XLogP: -8.07
• TPSA: 354.16 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.58
LogP ≤ 5	-8.07
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

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 (2S,3R,4R,5R)-5-[(1R,2S,3S,4R,5S,6R)-2-carbamimidamido-4-(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolane-3-carboxylic acid?

The IUPAC name of (2S,3R,4R,5R)-5-[(1R,2S,3S,4R,5S,6R)-2-carbamimidamido-4-(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolane-3-carboxylic acid (CID 176519403) is (2S,3R,4R,5R)-5-[(1R,2S,3S,4R,5S,6R)-2-carbamimidamido-4-(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolane-3-carboxylic acid.

What is the SMILES notation for (2S,3R,4R,5R)-5-[(1R,2S,3S,4R,5S,6R)-2-carbamimidamido-4-(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolane-3-carboxylic acid?

The canonical SMILES for (2S,3R,4R,5R)-5-[(1R,2S,3S,4R,5S,6R)-2-carbamimidamido-4-(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolane-3-carboxylic acid is [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](C)[C@](O)(C(=O)O)[C@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC.

What is the InChIKey of (2S,3R,4R,5R)-5-[(1R,2S,3S,4R,5S,6R)-2-carbamimidamido-4-(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolane-3-carboxylic acid?

The InChIKey is SQAMTVFSXLISIV-UQHZJGBMSA-N. The full InChI is InChI=1S/C21H39N7O13/c1-4-21(37,18(35)36)15(41-16-8(26-2)12(33)9(30)5(3-29)39-16)17(38-4)40-14-7(28-20(24)25)10(31)6(27-19(22)23)11(32)13(14)34/h4-17,26,29-34,37H,3H2,1-2H3,(H,35,36)(H4,22,23,27)(H4,24,25,28)/t4-,5-,6+,7-,8-,9-,10+,11-,12-,13+,14+,15-,16-,17-,21+/m0/s1.

What are the key properties of (2S,3R,4R,5R)-5-[(1R,2S,3S,4R,5S,6R)-2-carbamimidamido-4-(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolane-3-carboxylic acid?

(2S,3R,4R,5R)-5-[(1R,2S,3S,4R,5S,6R)-2-carbamimidamido-4-(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolane-3-carboxylic acid has a molecular weight of 597.58 g/mol, XLogP of -8.07, 9 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R)-5-[(1R,2S,3S,4R,5S,6R)-2-carbamimidamido-4-(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 176519403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).