N'-[7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide

C14H18IN5O3 — CID 54094116

IUPACN'-[7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1ncnc2c1c(I)cn2[C@@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C14H18IN5O3/c1-19(2)7-18-13-12-8(15)4-20(14(12)17-6-16-13)11-3-9(22)10(5-21)23-11/h4,6-7,9-11,21-22H,3,5H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyMVWSIUVJTRNMNQ-AXFHLTTASA-N
MW431.23 g/mol
LogP0.90
Rot. Bonds4

About N'-[7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide

N'-[7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 54094116) has the molecular formula C14H18IN5O3 and a molecular weight of 431.23 g/mol. Its IUPAC name is N'-[7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
PubChem CID54094116
Molecular FormulaC14H18IN5O3
Molecular Weight431.23 g/mol
Exact Mass431.05
IUPAC NameN'-[7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1ncnc2c1c(I)cn2[C@@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C14H18IN5O3/c1-19(2)7-18-13-12-8(15)4-20(14(12)17-6-16-13)11-3-9(22)10(5-21)23-11/h4,6-7,9-11,21-22H,3,5H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyMVWSIUVJTRNMNQ-AXFHLTTASA-N
XLogP0.90
TPSA96.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.23
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[5-ethynyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 175676474
(2S,3R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154810042
N'-[7-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethoxyoxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 158676946
N'-[5-but-1-ynyl-7-[5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 67474144
N,N-dibutyl-N'-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]methanimidamide
CID 127260541
N'-[5-ethenyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-N,N-dimethylmethanimidamide
CID 177429063
(2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 54435537
(2R,5R)-5-(4-amino-5-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 177120509
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 72614501
N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 154619250
(2R,3S)-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 67241978
N'-[8-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxoimidazo[1,2-a][1,3,5]triazin-2-yl]-N,N-dimethylmethanimidamide
CID 10663607

Frequently Asked Questions

What is the IUPAC name of N'-[7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide (CID 54094116) is N'-[7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide is CN(C)C=Nc1ncnc2c1c(I)cn2[C@@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of N'-[7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
The InChIKey is MVWSIUVJTRNMNQ-AXFHLTTASA-N. The full InChI is InChI=1S/C14H18IN5O3/c1-19(2)7-18-13-12-8(15)4-20(14(12)17-6-16-13)11-3-9(22)10(5-21)23-11/h4,6-7,9-11,21-22H,3,5H2,1-2H3/t9-,10+,11-/m0/s1.
What are the key properties of N'-[7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide?
N'-[7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 431.23 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 54094116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).