3-[[(2R,3S,4R,5R)-5-[6-amino-8-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxopropanoic acid

C28H35N13O9 — CID 166449428

IUPAC3-[[(2R,3S,4R,5R)-5-[6-amino-8-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxopropanoic acid
SMILESNCCN(CC#Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CNC(=O)CC(=O)O)[C@@H](O)[C@H]1O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H35N13O9/c29-3-5-39(8-13-20(46)21(47)27(50-13)40-11-37-17-23(30)33-9-35-25(17)40)4-1-2-14-38-18-24(31)34-10-36-26(18)41(14)28-22(48)19(45)12(49-28)7-32-15(42)6-16(43)44/h9-13,19-22,27-28,45-48H,3-8,29H2,(H,32,42)(H,43,44)(H2,30,33,35)(H2,31,34,36)/t12-,13-,19-,20-,21-,22-,27-,28-/m1/s1
InChIKeySROHEFTVUSADJE-QJYUSYPVSA-N
MW697.67 g/mol
LogP-4.73
Rot. Bonds11

About 3-[[(2R,3S,4R,5R)-5-[6-amino-8-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxopropanoic acid

3-[[(2R,3S,4R,5R)-5-[6-amino-8-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxopropanoic acid (PubChem CID 166449428) has the molecular formula C28H35N13O9 and a molecular weight of 697.67 g/mol. Its IUPAC name is 3-[[(2R,3S,4R,5R)-5-[6-amino-8-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(2R,3S,4R,5R)-5-[6-amino-8-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxopropanoic acid
PubChem CID166449428
Molecular FormulaC28H35N13O9
Molecular Weight697.67 g/mol
Exact Mass697.27
IUPAC Name3-[[(2R,3S,4R,5R)-5-[6-amino-8-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxopropanoic acid
SMILESNCCN(CC#Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CNC(=O)CC(=O)O)[C@@H](O)[C@H]1O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C28H35N13O9/c29-3-5-39(8-13-20(46)21(47)27(50-13)40-11-37-17-23(30)33-9-35-25(17)40)4-1-2-14-38-18-24(31)34-10-36-26(18)41(14)28-22(48)19(45)12(49-28)7-32-15(42)6-16(43)44/h9-13,19-22,27-28,45-48H,3-8,29H2,(H,32,42)(H,43,44)(H2,30,33,35)(H2,31,34,36)/t12-,13-,19-,20-,21-,22-,27-,28-/m1/s1
InChIKeySROHEFTVUSADJE-QJYUSYPVSA-N
XLogP-4.73
TPSA334.28 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.67
LogP ≤ 5-4.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[[(2R,3S,4R,5R)-5-[6-amino-8-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxopropanoic acid with MolForge

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Related Compounds

(2R,3S,4R,5R)-2-[[3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-(3-hydroxypropyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 172876313
(2R,3S,5R)-2-[6-amino-8-[3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 91758388
(2S)-2-amino-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-(3-carbamoylphenyl)prop-2-ynyl]amino]butanoic acid
CID 170453305
2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid
CID 14184914
(2R,3S,4R)-2-[[3-aminopropyl(methyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 46874021
2-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 66601547
(2R,3S,4R)-2-[(3-aminopropylamino)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 46876263
(2R,5R)-2-[[4-aminobut-2-enyl(ethyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 57021952
(2S)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(methylamino)propanamide
CID 44601611
4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-phenylethyl)amino]butanoic acid
CID 164620233
3-[5-[[3-[6-amino-9-[3,4-dihydroxy-5-[(1-nitrosopropylamino)methyl]oxolan-2-yl]purin-8-yl]prop-2-ynyl-pent-4-ynylamino]methyl]-3,4-dihydroxyoxolan-2-yl]benzamide
CID 170722807
(2S,3R,4S,5S)-2-[[[(Z)-3-aminoprop-1-enyl]amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 118725245

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,4R,5R)-5-[6-amino-8-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[[(2R,3S,4R,5R)-5-[6-amino-8-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxopropanoic acid (CID 166449428) is 3-[[(2R,3S,4R,5R)-5-[6-amino-8-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(2R,3S,4R,5R)-5-[6-amino-8-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(2R,3S,4R,5R)-5-[6-amino-8-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxopropanoic acid is NCCN(CC#Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CNC(=O)CC(=O)O)[C@@H](O)[C@H]1O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 3-[[(2R,3S,4R,5R)-5-[6-amino-8-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxopropanoic acid?
The InChIKey is SROHEFTVUSADJE-QJYUSYPVSA-N. The full InChI is InChI=1S/C28H35N13O9/c29-3-5-39(8-13-20(46)21(47)27(50-13)40-11-37-17-23(30)33-9-35-25(17)40)4-1-2-14-38-18-24(31)34-10-36-26(18)41(14)28-22(48)19(45)12(49-28)7-32-15(42)6-16(43)44/h9-13,19-22,27-28,45-48H,3-8,29H2,(H,32,42)(H,43,44)(H2,30,33,35)(H2,31,34,36)/t12-,13-,19-,20-,21-,22-,27-,28-/m1/s1.
What are the key properties of 3-[[(2R,3S,4R,5R)-5-[6-amino-8-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxopropanoic acid?
3-[[(2R,3S,4R,5R)-5-[6-amino-8-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxopropanoic acid has a molecular weight of 697.67 g/mol, XLogP of -4.73, 11 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S,4R,5R)-5-[6-amino-8-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 166449428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).