(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

C26H33N11O8 — CID 172876313

IUPAC(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
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC#Cc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CCCO)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H33N11O8/c27-21-15-23(31-9-29-21)36(11-33-15)25-19(42)17(40)12(44-25)7-35(5-2-6-38)4-1-3-14-34-16-22(28)30-10-32-24(16)37(14)26-20(43)18(41)13(8-39)45-26/h9-13,17-20,25-26,38-43H,2,4-8H2,(H2,27,29,31)(H2,28,30,32)/t12-,13-,17-,18-,19-,20-,25-,26-/m1/s1
InChIKeyFIHPXHNEJQUZOK-DQSURDJZSA-N
MW627.62 g/mol
LogP-3.90
Rot. Bonds9

About (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

(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 (PubChem CID 172876313) has the molecular formula C26H33N11O8 and a molecular weight of 627.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172876313
Molecular FormulaC26H33N11O8
Molecular Weight627.62 g/mol
Exact Mass627.25
IUPAC Name(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
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC#Cc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CCCO)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H33N11O8/c27-21-15-23(31-9-29-21)36(11-33-15)25-19(42)17(40)12(44-25)7-35(5-2-6-38)4-1-3-14-34-16-22(28)30-10-32-24(16)37(14)26-20(43)18(41)13(8-39)45-26/h9-13,17-20,25-26,38-43H,2,4-8H2,(H2,27,29,31)(H2,28,30,32)/t12-,13-,17-,18-,19-,20-,25-,26-/m1/s1
InChIKeyFIHPXHNEJQUZOK-DQSURDJZSA-N
XLogP-3.90
TPSA282.32 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.62
LogP ≤ 5-3.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
(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
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2R,3R,4S,5R)-2-(6-amino-8-octa-1,7-diynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 175676889
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
(2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 68808455

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC#Cc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CCCO)[C@@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is FIHPXHNEJQUZOK-DQSURDJZSA-N. The full InChI is InChI=1S/C26H33N11O8/c27-21-15-23(31-9-29-21)36(11-33-15)25-19(42)17(40)12(44-25)7-35(5-2-6-38)4-1-3-14-34-16-22(28)30-10-32-24(16)37(14)26-20(43)18(41)13(8-39)45-26/h9-13,17-20,25-26,38-43H,2,4-8H2,(H2,27,29,31)(H2,28,30,32)/t12-,13-,17-,18-,19-,20-,25-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 627.62 g/mol, XLogP of -3.90, 9 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172876313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).