(2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-(1,4-dihydroisoquinolin-3-yl)-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C32H30N4O12 — CID 163032132

IUPAC(2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-(1,4-dihydroisoquinolin-3-yl)-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNC(N)=NC[C@]1(O)[C@H](O)[C@@H](C(=O)O)O[C@H](Oc2cc3oc(-c4ccc(O)cc4C4=NCc5ccccc5C4)cc(=O)c3c(O)c2O)[C@@H]1O
InChIInChI=1S/C32H30N4O12/c33-31(34)36-12-32(45)27(41)26(29(43)44)48-30(28(32)42)47-22-10-21-23(25(40)24(22)39)19(38)9-20(46-21)16-6-5-15(37)8-17(16)18-7-13-3-1-2-4-14(13)11-35-18/h1-6,8-10,26-28,30,37,39-42,45H,7,11-12H2,(H,43,44)(H4,33,34,36)/t26-,27+,28-,30-,32-/m0/s1
InChIKeyUNHFAUKUSWLZTR-IWHMOVCLSA-N
MW662.61 g/mol
LogP0.04
Rot. Bonds7

About (2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-(1,4-dihydroisoquinolin-3-yl)-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-(1,4-dihydroisoquinolin-3-yl)-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163032132) has the molecular formula C32H30N4O12 and a molecular weight of 662.61 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-(1,4-dihydroisoquinolin-3-yl)-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-(1,4-dihydroisoquinolin-3-yl)-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID163032132
Molecular FormulaC32H30N4O12
Molecular Weight662.61 g/mol
Exact Mass662.19
IUPAC Name(2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-(1,4-dihydroisoquinolin-3-yl)-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESNC(N)=NC[C@]1(O)[C@H](O)[C@@H](C(=O)O)O[C@H](Oc2cc3oc(-c4ccc(O)cc4C4=NCc5ccccc5C4)cc(=O)c3c(O)c2O)[C@@H]1O
InChIInChI=1S/C32H30N4O12/c33-31(34)36-12-32(45)27(41)26(29(43)44)48-30(28(32)42)47-22-10-21-23(25(40)24(22)39)19(38)9-20(46-21)16-6-5-15(37)8-17(16)18-7-13-3-1-2-4-14(13)11-35-18/h1-6,8-10,26-28,30,37,39-42,45H,7,11-12H2,(H,43,44)(H4,33,34,36)/t26-,27+,28-,30-,32-/m0/s1
InChIKeyUNHFAUKUSWLZTR-IWHMOVCLSA-N
XLogP0.04
TPSA284.11 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.61
LogP ≤ 50.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-[2-[2-(4b,5,6,7,8,8a-hexahydrophenanthren-9-yl)-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162807969
4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-[4-hydroxy-2-[16-(methylamino)-3-tetracyclo[11.3.1.02,11.05,10]heptadeca-3,5,7,9-tetraenyl]phenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163014409
6-[3-benzyl-5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(diaminomethylideneamino)methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162936936
(2S,3R,5S,6R)-6-[5,6-dihydroxy-2-[4-hydroxy-2-(3-hydroxypropyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxyoxane-2-carboxylic acid
CID 162791883
(2S,3R,4S,5R,6S)-4-[(diaminomethylideneamino)methyl]-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-3-[(1S)-2-(methylamino)-1-phenylethyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162810793
(2R,3R,4R,5S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 51340228
(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(2-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11762528
2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 46208682
disodium;cobalt(2+);bis((2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid);octahydrate
CID 76902734
(2S,4S,5S,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 130323940
(2S,3S,4R,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 155277019
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3,8,9-trihydroxy-7-oxo-5,6-dihydrobenzo[c]xanthen-10-yl)oxy]oxane-2-carboxylic acid
CID 162911075

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-(1,4-dihydroisoquinolin-3-yl)-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-(1,4-dihydroisoquinolin-3-yl)-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163032132) is (2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-(1,4-dihydroisoquinolin-3-yl)-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-(1,4-dihydroisoquinolin-3-yl)-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-(1,4-dihydroisoquinolin-3-yl)-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is NC(N)=NC[C@]1(O)[C@H](O)[C@@H](C(=O)O)O[C@H](Oc2cc3oc(-c4ccc(O)cc4C4=NCc5ccccc5C4)cc(=O)c3c(O)c2O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-(1,4-dihydroisoquinolin-3-yl)-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is UNHFAUKUSWLZTR-IWHMOVCLSA-N. The full InChI is InChI=1S/C32H30N4O12/c33-31(34)36-12-32(45)27(41)26(29(43)44)48-30(28(32)42)47-22-10-21-23(25(40)24(22)39)19(38)9-20(46-21)16-6-5-15(37)8-17(16)18-7-13-3-1-2-4-14(13)11-35-18/h1-6,8-10,26-28,30,37,39-42,45H,7,11-12H2,(H,43,44)(H4,33,34,36)/t26-,27+,28-,30-,32-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-(1,4-dihydroisoquinolin-3-yl)-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-(1,4-dihydroisoquinolin-3-yl)-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 662.61 g/mol, XLogP of 0.04, 7 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-4-[(diaminomethylideneamino)methyl]-6-[2-[2-(1,4-dihydroisoquinolin-3-yl)-4-hydroxyphenyl]-5,6-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163032132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).