(3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol

C16H25N4O3P — CID 90276002

IUPAC(3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol
SMILESC=P(C)(C)CCC1O[C@@H](n2cnc3c(NC)ccnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H25N4O3P/c1-17-10-5-7-18-15-12(10)19-9-20(15)16-14(22)13(21)11(23-16)6-8-24(2,3)4/h5,7,9,11,13-14,16,21-22H,2,6,8H2,1,3-4H3,(H,17,18)/t11?,13-,14-,16-/m1/s1
InChIKeyJWRTYZTZUOHWAR-IIIYTMRASA-N
MW352.38 g/mol
LogP1.19
Rot. Bonds5

About (3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol

(3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol (PubChem CID 90276002) has the molecular formula C16H25N4O3P and a molecular weight of 352.38 g/mol. Its IUPAC name is (3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol
PubChem CID90276002
Molecular FormulaC16H25N4O3P
Molecular Weight352.38 g/mol
Exact Mass352.17
IUPAC Name(3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol
SMILESC=P(C)(C)CCC1O[C@@H](n2cnc3c(NC)ccnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H25N4O3P/c1-17-10-5-7-18-15-12(10)19-9-20(15)16-14(22)13(21)11(23-16)6-8-24(2,3)4/h5,7,9,11,13-14,16,21-22H,2,6,8H2,1,3-4H3,(H,17,18)/t11?,13-,14-,16-/m1/s1
InChIKeyJWRTYZTZUOHWAR-IIIYTMRASA-N
XLogP1.19
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol?
The IUPAC name of (3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol (CID 90276002) is (3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol.
What is the SMILES notation for (3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol?
The canonical SMILES for (3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol is C=P(C)(C)CCC1O[C@@H](n2cnc3c(NC)ccnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol?
The InChIKey is JWRTYZTZUOHWAR-IIIYTMRASA-N. The full InChI is InChI=1S/C16H25N4O3P/c1-17-10-5-7-18-15-12(10)19-9-20(15)16-14(22)13(21)11(23-16)6-8-24(2,3)4/h5,7,9,11,13-14,16,21-22H,2,6,8H2,1,3-4H3,(H,17,18)/t11?,13-,14-,16-/m1/s1.
What are the key properties of (3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol?
(3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol has a molecular weight of 352.38 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-[7-(methylamino)imidazo[4,5-b]pyridin-3-yl]oxolane-3,4-diol is sourced from PubChem (CID 90276002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).