(2R,3R,4S,5R)-2-(2-amino-6-butoxy-3,6-dihydropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol

C18H32N5O4P — CID 118176094

IUPAC(2R,3R,4S,5R)-2-(2-amino-6-butoxy-3,6-dihydropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
SMILESC=P(C)(C)CC[C@H]1O[C@@H](n2cnc3c2NC(N)=NC3OCCCC)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H32N5O4P/c1-5-6-8-26-16-12-15(21-18(19)22-16)23(10-20-12)17-14(25)13(24)11(27-17)7-9-28(2,3)4/h10-11,13-14,16-17,24-25H,2,5-9H2,1,3-4H3,(H3,19,21,22)/t11-,13-,14-,16?,17-/m1/s1
InChIKeyWRVUQLHMBLMXRG-GYVRUONCSA-N
MW413.46 g/mol
LogP1.16
Rot. Bonds8

About (2R,3R,4S,5R)-2-(2-amino-6-butoxy-3,6-dihydropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(2-amino-6-butoxy-3,6-dihydropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol (PubChem CID 118176094) has the molecular formula C18H32N5O4P and a molecular weight of 413.46 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(2-amino-6-butoxy-3,6-dihydropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(2-amino-6-butoxy-3,6-dihydropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
PubChem CID118176094
Molecular FormulaC18H32N5O4P
Molecular Weight413.46 g/mol
Exact Mass413.22
IUPAC Name(2R,3R,4S,5R)-2-(2-amino-6-butoxy-3,6-dihydropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
SMILESC=P(C)(C)CC[C@H]1O[C@@H](n2cnc3c2NC(N)=NC3OCCCC)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H32N5O4P/c1-5-6-8-26-16-12-15(21-18(19)22-16)23(10-20-12)17-14(25)13(24)11(27-17)7-9-28(2,3)4/h10-11,13-14,16-17,24-25H,2,5-9H2,1,3-4H3,(H3,19,21,22)/t11-,13-,14-,16?,17-/m1/s1
InChIKeyWRVUQLHMBLMXRG-GYVRUONCSA-N
XLogP1.16
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-(2-amino-6-butoxy-3,6-dihydropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol with MolForge

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Related Compounds

[(2R,3R,5R)-5-(2-amino-6-chloro-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 163199935
(2R,3R,4S,5R)-2-(6-amino-2-butylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-amino-2-ethylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;bis((2R,3R,4S,5R)-2-(6-amino-2-methylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(6-amino-2-propylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
CID 158847068
2-(butylamino)-9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136509473
2-amino-9-[(2R,3R,4S,5S)-4-(aminomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-ol
CID 126586822
(2R,3R,4S,5R)-2-[6-[3-[2-[2-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-(6-butylpurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-pentylpurin-9-yl)oxolane-3,4-diol
CID 157267293
(2R,3R,4R)-5-(6-amino-2-ethylpurin-9-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-methoxyoxolan-3-ol
CID 159260197
(2R,3R,4S,5R)-2-[6-[3-(3-aminopropoxy)propylamino]purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4S,5R)-2-[6-(butylamino)purin-9-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(ethylamino)purin-9-yl]oxolane-3,4-diol;(2R,3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[6-(propylamino)purin-9-yl]oxolane-3,4-diol
CID 160647929
9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione
CID 90276030
9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione
CID 159188436
(2R,3S,5R)-2-(2,6-diamino-3,6-dihydropurin-9-yl)-4-[hydroxy(2-methylpropyl)phosphinothioyl]oxy-5-(2-methylpropyl)oxolan-3-ol
CID 166564723
(2R,3R,4S)-2-(7-amino-2-butylsulfanylimidazo[4,5-b]pyridin-3-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
CID 90276001
2-[[2-amino-6-[3-(propyldisulfanyl)propoxy]-3,6-dihydropurin-9-yl]methoxy]propane-1,3-diol
CID 126599992

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(2-amino-6-butoxy-3,6-dihydropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(2-amino-6-butoxy-3,6-dihydropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol (CID 118176094) is (2R,3R,4S,5R)-2-(2-amino-6-butoxy-3,6-dihydropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(2-amino-6-butoxy-3,6-dihydropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(2-amino-6-butoxy-3,6-dihydropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol is C=P(C)(C)CC[C@H]1O[C@@H](n2cnc3c2NC(N)=NC3OCCCC)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(2-amino-6-butoxy-3,6-dihydropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol?
The InChIKey is WRVUQLHMBLMXRG-GYVRUONCSA-N. The full InChI is InChI=1S/C18H32N5O4P/c1-5-6-8-26-16-12-15(21-18(19)22-16)23(10-20-12)17-14(25)13(24)11(27-17)7-9-28(2,3)4/h10-11,13-14,16-17,24-25H,2,5-9H2,1,3-4H3,(H3,19,21,22)/t11-,13-,14-,16?,17-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(2-amino-6-butoxy-3,6-dihydropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(2-amino-6-butoxy-3,6-dihydropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol has a molecular weight of 413.46 g/mol, XLogP of 1.16, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(2-amino-6-butoxy-3,6-dihydropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol is sourced from PubChem (CID 118176094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).