(4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol

C15H22N4O5 — CID 89263098

IUPAC(4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
SMILESCCONc1ncnc2c1ccn2[C@@H]1OC(CO)C(O)[C@@]1(C)OC
InChIInChI=1S/C15H22N4O5/c1-4-23-18-12-9-5-6-19(13(9)17-8-16-12)14-15(2,22-3)11(21)10(7-20)24-14/h5-6,8,10-11,14,20-21H,4,7H2,1-3H3,(H,16,17,18)/t10?,11?,14-,15-/m1/s1
InChIKeyAXCMMAOXGCUFTB-FWFPMQDGSA-N
MW338.36 g/mol
LogP0.45
Rot. Bonds6

About (4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol

(4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol (PubChem CID 89263098) has the molecular formula C15H22N4O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is (4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
PubChem CID89263098
Molecular FormulaC15H22N4O5
Molecular Weight338.36 g/mol
Exact Mass338.16
IUPAC Name(4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
SMILESCCONc1ncnc2c1ccn2[C@@H]1OC(CO)C(O)[C@@]1(C)OC
InChIInChI=1S/C15H22N4O5/c1-4-23-18-12-9-5-6-19(13(9)17-8-16-12)14-15(2,22-3)11(21)10(7-20)24-14/h5-6,8,10-11,14,20-21H,4,7H2,1-3H3,(H,16,17,18)/t10?,11?,14-,15-/m1/s1
InChIKeyAXCMMAOXGCUFTB-FWFPMQDGSA-N
XLogP0.45
TPSA110.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;5-[4-(ethoxyamino)-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
CID 143320779
(2R,3S,4R,5R)-2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 160652239
2-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 72562976
N-[7-[(2R,3R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-3-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 71088754
(4R,5R)-5-[4-(ethoxyamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 89263070
(4R,5R)-5-[4-(ethoxyamino)-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58732421
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
CID 3009859
(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 59795692
(4R,5R)-4-chloro-5-[5-ethenyl-4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58732372
(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-ethyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 86586078
(4R,5R)-4-chloro-5-[4-(ethoxyamino)-5-[(E)-hydrazinylidenemethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58732381
[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid
CID 58196258

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol?
The IUPAC name of (4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol (CID 89263098) is (4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol.
What is the SMILES notation for (4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol?
The canonical SMILES for (4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol is CCONc1ncnc2c1ccn2[C@@H]1OC(CO)C(O)[C@@]1(C)OC.
What is the InChIKey of (4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol?
The InChIKey is AXCMMAOXGCUFTB-FWFPMQDGSA-N. The full InChI is InChI=1S/C15H22N4O5/c1-4-23-18-12-9-5-6-19(13(9)17-8-16-12)14-15(2,22-3)11(21)10(7-20)24-14/h5-6,8,10-11,14,20-21H,4,7H2,1-3H3,(H,16,17,18)/t10?,11?,14-,15-/m1/s1.
What are the key properties of (4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol?
(4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol has a molecular weight of 338.36 g/mol, XLogP of 0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol is sourced from PubChem (CID 89263098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).