(3R)-4-[3-[(1S)-1-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-4-hydroxybutyl]-9,10-dioxo-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal

C39H39N5O13 — CID 163140610

IUPAC(3R)-4-[3-[(1S)-1-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-4-hydroxybutyl]-9,10-dioxo-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal
SMILESNC1=NC(=O)C2=NCN(c3ccccc3[C@H](CCCO)c3cc4c(c(OC[C@H](O)CC=O)c3O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)c3ccccc3C4=O)C2=N1
InChIInChI=1S/C39H39N5O13/c40-39-42-36-28(37(54)43-39)41-17-44(36)25-10-4-3-6-20(25)19(9-5-12-45)23-14-24-27(30(50)22-8-2-1-7-21(22)29(24)49)35(55-16-18(48)11-13-46)34(23)57-38-33(53)32(52)31(51)26(15-47)56-38/h1-4,6-8,10,13-14,18-19,26,31-33,38,45,47-48,51-53H,5,9,11-12,15-17H2,(H2,40,43,54)/t18-,19+,26+,31+,32-,33+,38+/m1/s1
InChIKeyJQEGOVOHCMCMPR-PMJVGGSGSA-N
MW785.76 g/mol
LogP-0.65
Rot. Bonds14

About (3R)-4-[3-[(1S)-1-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-4-hydroxybutyl]-9,10-dioxo-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal

(3R)-4-[3-[(1S)-1-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-4-hydroxybutyl]-9,10-dioxo-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal (PubChem CID 163140610) has the molecular formula C39H39N5O13 and a molecular weight of 785.76 g/mol. Its IUPAC name is (3R)-4-[3-[(1S)-1-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-4-hydroxybutyl]-9,10-dioxo-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal.

Molecular Properties

Compound Name(3R)-4-[3-[(1S)-1-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-4-hydroxybutyl]-9,10-dioxo-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal
PubChem CID163140610
Molecular FormulaC39H39N5O13
Molecular Weight785.76 g/mol
Exact Mass785.25
IUPAC Name(3R)-4-[3-[(1S)-1-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-4-hydroxybutyl]-9,10-dioxo-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal
SMILESNC1=NC(=O)C2=NCN(c3ccccc3[C@H](CCCO)c3cc4c(c(OC[C@H](O)CC=O)c3O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)c3ccccc3C4=O)C2=N1
InChIInChI=1S/C39H39N5O13/c40-39-42-36-28(37(54)43-39)41-17-44(36)25-10-4-3-6-20(25)19(9-5-12-45)23-14-24-27(30(50)22-8-2-1-7-21(22)29(24)49)35(55-16-18(48)11-13-46)34(23)57-38-33(53)32(52)31(51)26(15-47)56-38/h1-4,6-8,10,13-14,18-19,26,31-33,38,45,47-48,51-53H,5,9,11-12,15-17H2,(H2,40,43,54)/t18-,19+,26+,31+,32-,33+,38+/m1/s1
InChIKeyJQEGOVOHCMCMPR-PMJVGGSGSA-N
XLogP-0.65
TPSA283.69 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.76
LogP ≤ 5-0.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3R)-4-[3-[(1S)-1-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-4-hydroxybutyl]-9,10-dioxo-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal with MolForge

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Related Compounds

3-hydroxy-4-[3-[4-hydroxy-1-[2-(2-imino-6-oxo-8,9-dihydropurin-9-ium-9-yl)phenyl]butyl]-7-(hydroxymethyl)-9,10-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxybutanal
CID 163162996
(3R)-4-[[(1R,17S,18Z,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-6,13-dioxo-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaen-4-yl]oxy]-3-hydroxybutanal
CID 163146402
9-[2-[(1S)-4-hydroxy-1-[4-hydroxy-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]butyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate
CID 163169282
9-[2-[[4-(2-hydroxy-4-oxobutoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]phenyl]-2-imino-8,9-dihydropurin-9-ium-6-olate
CID 163170494
3-[[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]methyl]-1-hydroxy-2-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(1-hydroxycyclopentyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 163181250
(3R)-4-[(1R,17R,22R,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-9-(hydroxymethyl)-6,13-dioxospiro[2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7(12),8,10,15-hexaene-21,1'-cyclopentane]-4-yl]oxy-3-hydroxybutanal
CID 163174038
2-[[4-(2-hydroxyethoxy)-9,10-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine
CID 162827258
2-[[4-(2-hydroxyethoxy)-9,10-dioxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]guanidine
CID 162827260
17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-23,24,25-trihydroxy-4-(2-hydroxyethoxy)-25-(2-hydroxyethyl)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15,18-heptaene-6,13-dione
CID 163130499
(1R,17S,22S,23R,24R,25S)-17-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-25-[2-(2-amino-4-pyridinyl)ethoxy]-23,24-dihydroxy-4-(2-hydroxyethoxy)-2,20,26-trioxapentacyclo[20.3.1.03,16.05,14.07,12]hexacosa-3,5(14),7,9,11,15-hexaene-6,13-dione
CID 163126739
4-[3-[[2-(2-amino-6-oxo-2,3,4,5,7,8-hexahydro-1H-purin-9-yl)phenyl]methyl]-9,10-dioxo-2-[3,4,5-trihydroxy-3-(2-hydroxyethyl)-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal
CID 163124786
3-benzyl-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 163099317

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[3-[(1S)-1-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-4-hydroxybutyl]-9,10-dioxo-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal?
The IUPAC name of (3R)-4-[3-[(1S)-1-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-4-hydroxybutyl]-9,10-dioxo-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal (CID 163140610) is (3R)-4-[3-[(1S)-1-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-4-hydroxybutyl]-9,10-dioxo-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal.
What is the SMILES notation for (3R)-4-[3-[(1S)-1-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-4-hydroxybutyl]-9,10-dioxo-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal?
The canonical SMILES for (3R)-4-[3-[(1S)-1-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-4-hydroxybutyl]-9,10-dioxo-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal is NC1=NC(=O)C2=NCN(c3ccccc3[C@H](CCCO)c3cc4c(c(OC[C@H](O)CC=O)c3O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)c3ccccc3C4=O)C2=N1.
What is the InChIKey of (3R)-4-[3-[(1S)-1-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-4-hydroxybutyl]-9,10-dioxo-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal?
The InChIKey is JQEGOVOHCMCMPR-PMJVGGSGSA-N. The full InChI is InChI=1S/C39H39N5O13/c40-39-42-36-28(37(54)43-39)41-17-44(36)25-10-4-3-6-20(25)19(9-5-12-45)23-14-24-27(30(50)22-8-2-1-7-21(22)29(24)49)35(55-16-18(48)11-13-46)34(23)57-38-33(53)32(52)31(51)26(15-47)56-38/h1-4,6-8,10,13-14,18-19,26,31-33,38,45,47-48,51-53H,5,9,11-12,15-17H2,(H2,40,43,54)/t18-,19+,26+,31+,32-,33+,38+/m1/s1.
What are the key properties of (3R)-4-[3-[(1S)-1-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-4-hydroxybutyl]-9,10-dioxo-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal?
(3R)-4-[3-[(1S)-1-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-4-hydroxybutyl]-9,10-dioxo-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal has a molecular weight of 785.76 g/mol, XLogP of -0.65, 14 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[3-[(1S)-1-[2-(2-amino-6-oxo-8H-purin-9-yl)phenyl]-4-hydroxybutyl]-9,10-dioxo-2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-1-yl]oxy-3-hydroxybutanal is sourced from PubChem (CID 163140610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).