(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

C28H41N7O9 — CID 89183706

IUPAC(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
SMILESC#CCO[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1C[C@H](CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H41N7O9/c1-8-11-41-20-17(42-23(19(20)36)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)/t15-,16-,17+,19+,20+,23+/m0/s1
InChIKeyABNOJXJXIMORQP-BUBAVSPTSA-N
MW619.68 g/mol
LogP1.73
Rot. Bonds11

About (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

(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 (PubChem CID 89183706) has the molecular formula C28H41N7O9 and a molecular weight of 619.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89183706
Molecular FormulaC28H41N7O9
Molecular Weight619.68 g/mol
Exact Mass619.30
IUPAC Name(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
SMILESC#CCO[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1C[C@H](CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H41N7O9/c1-8-11-41-20-17(42-23(19(20)36)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)/t15-,16-,17+,19+,20+,23+/m0/s1
InChIKeyABNOJXJXIMORQP-BUBAVSPTSA-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 (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 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,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,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,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
prop-2-ynyl 2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate
CID 57041525
(2S,5S)-5-amino-6-[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-(carbamoylamino)hexanamide
CID 163056141
4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 131740594
N-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyacetamide
CID 91120567
(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#CCO[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1C[C@H](CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (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?
The InChIKey is ABNOJXJXIMORQP-BUBAVSPTSA-N. The full InChI is InChI=1S/C28H41N7O9/c1-8-11-41-20-17(42-23(19(20)36)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)/t15-,16-,17+,19+,20+,23+/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 89183706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).