6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C28H41N7O9 — CID 123486193

IUPAC6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESC#CCOC1C(O)C(CC(CCC(NC(=O)OC(C)(C)C)C(=O)O)NC(=O)OC(C)(C)C)OC1n1cnc2c(N)ncnc21
InChIInChI=1S/C28H41N7O9/c1-8-11-41-20-19(36)17(42-23(20)35-14-32-18-21(29)30-13-31-22(18)35)12-15(33-25(39)43-27(2,3)4)9-10-16(24(37)38)34-26(40)44-28(5,6)7/h1,13-17,19-20,23,36H,9-12H2,2-7H3,(H,33,39)(H,34,40)(H,37,38)(H2,29,30,31)
InChIKeyYESBPHVTFJEBRV-UHFFFAOYSA-N
MW619.68 g/mol
LogP1.73
Rot. Bonds11

About 6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 123486193) has the molecular formula C28H41N7O9 and a molecular weight of 619.68 g/mol. Its IUPAC name is 6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID123486193
Molecular FormulaC28H41N7O9
Molecular Weight619.68 g/mol
Exact Mass619.30
IUPAC Name6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESC#CCOC1C(O)C(CC(CCC(NC(=O)OC(C)(C)C)C(=O)O)NC(=O)OC(C)(C)C)OC1n1cnc2c(N)ncnc21
InChIInChI=1S/C28H41N7O9/c1-8-11-41-20-19(36)17(42-23(20)35-14-32-18-21(29)30-13-31-22(18)35)12-15(33-25(39)43-27(2,3)4)9-10-16(24(37)38)34-26(40)44-28(5,6)7/h1,13-17,19-20,23,36H,9-12H2,2-7H3,(H,33,39)(H,34,40)(H,37,38)(H2,29,30,31)
InChIKeyYESBPHVTFJEBRV-UHFFFAOYSA-N
XLogP1.73
TPSA222.27 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.68
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid with MolForge

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Related Compounds

(2S,5S)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-prop-2-ynoxyoxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 89183706
(2S,5S)-6-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-enoxyoxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86673680
2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]hexanoic acid
CID 123566889
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-ol
CID 22885207
[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 118074001
(2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-5-(ethylamino)hexanoic acid
CID 71497791
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(prop-2-ynoxymethyl)oxolane-3,4-diol
CID 22885211
(2S,5S)-5-amino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-(carbamoylamino)hexanamide
CID 163056141
2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]butanedioic acid
CID 69101122
methyl 2-[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetate
CID 118146023
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 169023865
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(methoxymethyl)-4-prop-2-ynoxyoxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 174019619

Frequently Asked Questions

What is the IUPAC name of 6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of 6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 123486193) is 6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for 6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for 6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is C#CCOC1C(O)C(CC(CCC(NC(=O)OC(C)(C)C)C(=O)O)NC(=O)OC(C)(C)C)OC1n1cnc2c(N)ncnc21.
What is the InChIKey of 6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is YESBPHVTFJEBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O9/c1-8-11-41-20-19(36)17(42-23(20)35-14-32-18-21(29)30-13-31-22(18)35)12-15(33-25(39)43-27(2,3)4)9-10-16(24(37)38)34-26(40)44-28(5,6)7/h1,13-17,19-20,23,36H,9-12H2,2-7H3,(H,33,39)(H,34,40)(H,37,38)(H2,29,30,31).
What are the key properties of 6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 619.68 g/mol, XLogP of 1.73, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 123486193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).