(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

C28H43N7O9 — CID 86673680

IUPAC(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
SMILESC=CCO[C@@H]1[C@H](O)[C@@H](C[C@H](CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)NC(=O)OC(C)(C)C)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C28H43N7O9/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/h8,13-17,19-20,23,36H,1,9-12H2,2-7H3,(H,33,39)(H,34,40)(H,37,38)(H2,29,30,31)/t15-,16-,17+,19+,20+,23+/m0/s1
InChIKeyGJUKPHYXHUPDQD-BUBAVSPTSA-N
MW621.69 g/mol
LogP2.28
Rot. Bonds12

About (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

(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 (PubChem CID 86673680) has the molecular formula C28H43N7O9 and a molecular weight of 621.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID86673680
Molecular FormulaC28H43N7O9
Molecular Weight621.69 g/mol
Exact Mass621.31
IUPAC Name(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
SMILESC=CCO[C@@H]1[C@H](O)[C@@H](C[C@H](CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)NC(=O)OC(C)(C)C)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C28H43N7O9/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/h8,13-17,19-20,23,36H,1,9-12H2,2-7H3,(H,33,39)(H,34,40)(H,37,38)(H2,29,30,31)/t15-,16-,17+,19+,20+,23+/m0/s1
InChIKeyGJUKPHYXHUPDQD-BUBAVSPTSA-N
XLogP2.28
TPSA222.27 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.69
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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,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
2,5-diamino-6-[5-(6-aminopurin-9-yl)-3-hydroxy-4-prop-2-ynoxyoxolan-2-yl]hexanoic acid
CID 123566889
2-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetaldehyde
CID 91595497
(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
9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]purin-6-amine
CID 175677046
(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid;sulfuric acid
CID 66753275
(2S)-2-amino-3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propanoic acid
CID 90672628

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCO[C@@H]1[C@H](O)[C@@H](C[C@H](CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)NC(=O)OC(C)(C)C)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of (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?
The InChIKey is GJUKPHYXHUPDQD-BUBAVSPTSA-N. The full InChI is InChI=1S/C28H43N7O9/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/h8,13-17,19-20,23,36H,1,9-12H2,2-7H3,(H,33,39)(H,34,40)(H,37,38)(H2,29,30,31)/t15-,16-,17+,19+,20+,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 621.69 g/mol, XLogP of 2.28, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 86673680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).