(3R,4R,5R,6S)-2-[(E)-4-[[9-[(2R,3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H31N5O10 — CID 169447788

IUPAC(3R,4R,5R,6S)-2-[(E)-4-[[9-[(2R,3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC/C(=C\CNc1ncnc2c1ncn2[C@@H]1OC(CO)[C@H](O)[C@@H]1O)COC1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10?,11-,13-,14-,15+,16-,17+,20+,21?/m0/s1
InChIKeyMVMBTNNVZQRZQT-NVFNOUKWSA-N
MW513.50 g/mol
LogP-3.39
Rot. Bonds9

About (3R,4R,5R,6S)-2-[(E)-4-[[9-[(2R,3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4R,5R,6S)-2-[(E)-4-[[9-[(2R,3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 169447788) has the molecular formula C21H31N5O10 and a molecular weight of 513.50 g/mol. Its IUPAC name is (3R,4R,5R,6S)-2-[(E)-4-[[9-[(2R,3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5R,6S)-2-[(E)-4-[[9-[(2R,3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID169447788
Molecular FormulaC21H31N5O10
Molecular Weight513.50 g/mol
Exact Mass513.21
IUPAC Name(3R,4R,5R,6S)-2-[(E)-4-[[9-[(2R,3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC/C(=C\CNc1ncnc2c1ncn2[C@@H]1OC(CO)[C@H](O)[C@@H]1O)COC1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10?,11-,13-,14-,15+,16-,17+,20+,21?/m0/s1
InChIKeyMVMBTNNVZQRZQT-NVFNOUKWSA-N
XLogP-3.39
TPSA224.93 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500513.50
LogP ≤ 5-3.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (3R,4R,5R,6S)-2-[(E)-4-[[9-[(2R,3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,4S,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol
CID 169447794
(2S,3S,4R,5S)-2-(hydroxymethyl)-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxolane-3,4-diol
CID 7059623
(2R,3R,4S,5R)-2-[6-[[(E)-4-dihydroxyphosphinothioyloxy-3-methylbut-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14628964
(2S,4S,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4,4,4-trideuterio-3-[dideuterio(hydroxy)methyl]but-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol
CID 169447793
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxolan-2-yl]methyl phosphate
CID 25245853
[3,4-dihydroxy-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 157010284
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(2-methylprop-2-enylamino)purin-9-yl]oxolane-3,4-diol
CID 46874635
2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 23276410
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874713
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylsulfanylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 131884012
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 25202829

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6S)-2-[(E)-4-[[9-[(2R,3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4R,5R,6S)-2-[(E)-4-[[9-[(2R,3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 169447788) is (3R,4R,5R,6S)-2-[(E)-4-[[9-[(2R,3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4R,5R,6S)-2-[(E)-4-[[9-[(2R,3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4R,5R,6S)-2-[(E)-4-[[9-[(2R,3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C/C(=C\CNc1ncnc2c1ncn2[C@@H]1OC(CO)[C@H](O)[C@@H]1O)COC1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5R,6S)-2-[(E)-4-[[9-[(2R,3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MVMBTNNVZQRZQT-NVFNOUKWSA-N. The full InChI is InChI=1S/C21H31N5O10/c1-9(6-34-21-17(33)15(31)13(29)11(5-28)36-21)2-3-22-18-12-19(24-7-23-18)26(8-25-12)20-16(32)14(30)10(4-27)35-20/h2,7-8,10-11,13-17,20-21,27-33H,3-6H2,1H3,(H,22,23,24)/b9-2+/t10?,11-,13-,14-,15+,16-,17+,20+,21?/m0/s1.
What are the key properties of (3R,4R,5R,6S)-2-[(E)-4-[[9-[(2R,3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4R,5R,6S)-2-[(E)-4-[[9-[(2R,3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 513.50 g/mol, XLogP of -3.39, 9 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6S)-2-[(E)-4-[[9-[(2R,3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 169447788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).