(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

C19H31N4O3PS — CID 90276001

IUPAC(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
SMILESC=P(C)(C)CCC1O[C@@H](n2c(SCCCC)nc3c(N)ccnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H31N4O3PS/c1-5-6-11-28-19-22-14-12(20)7-9-21-17(14)23(19)18-16(25)15(24)13(26-18)8-10-27(2,3)4/h7,9,13,15-16,18,24-25H,2,5-6,8,10-11H2,1,3-4H3,(H2,20,21)/t13?,15-,16-,18-/m1/s1
InChIKeyUJNIBDGKBSLRSJ-ISVFTMLBSA-N
MW426.52 g/mol
LogP2.62
Rot. Bonds8

About (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

(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 (PubChem CID 90276001) has the molecular formula C19H31N4O3PS and a molecular weight of 426.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90276001
Molecular FormulaC19H31N4O3PS
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name(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
SMILESC=P(C)(C)CCC1O[C@@H](n2c(SCCCC)nc3c(N)ccnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H31N4O3PS/c1-5-6-11-28-19-22-14-12(20)7-9-21-17(14)23(19)18-16(25)15(24)13(26-18)8-10-27(2,3)4/h7,9,13,15-16,18,24-25H,2,5-6,8,10-11H2,1,3-4H3,(H2,20,21)/t13?,15-,16-,18-/m1/s1
InChIKeyUJNIBDGKBSLRSJ-ISVFTMLBSA-N
XLogP2.62
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=P(C)(C)CCC1O[C@@H](n2c(SCCCC)nc3c(N)ccnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is UJNIBDGKBSLRSJ-ISVFTMLBSA-N. The full InChI is InChI=1S/C19H31N4O3PS/c1-5-6-11-28-19-22-14-12(20)7-9-21-17(14)23(19)18-16(25)15(24)13(26-18)8-10-27(2,3)4/h7,9,13,15-16,18,24-25H,2,5-6,8,10-11H2,1,3-4H3,(H2,20,21)/t13?,15-,16-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 426.52 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90276001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).