(2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1-phenyl-4H-pyrazol-1-ium-3-yl)oxolane-3,4-diol

C20H20N5O3+ — CID 140735420

IUPAC(2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1-phenyl-4H-pyrazol-1-ium-3-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@@H](C2=N[N+](c3ccccc3)=CC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H20N5O3/c1-12-14-7-9-24(19(14)22-11-21-12)20-17(27)16(26)18(28-20)15-8-10-25(23-15)13-5-3-2-4-6-13/h2-7,9-11,16-18,20,26-27H,8H2,1H3/q+1/t16-,17+,18-,20+/m0/s1
InChIKeyPCBQDNMLWWNBMZ-HLNWXESRSA-N
MW378.41 g/mol
LogP1.53
Rot. Bonds3

About (2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1-phenyl-4H-pyrazol-1-ium-3-yl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1-phenyl-4H-pyrazol-1-ium-3-yl)oxolane-3,4-diol (PubChem CID 140735420) has the molecular formula C20H20N5O3+ and a molecular weight of 378.41 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1-phenyl-4H-pyrazol-1-ium-3-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1-phenyl-4H-pyrazol-1-ium-3-yl)oxolane-3,4-diol
PubChem CID140735420
Molecular FormulaC20H20N5O3+
Molecular Weight378.41 g/mol
Exact Mass378.16
IUPAC Name(2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1-phenyl-4H-pyrazol-1-ium-3-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@@H](C2=N[N+](c3ccccc3)=CC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H20N5O3/c1-12-14-7-9-24(19(14)22-11-21-12)20-17(27)16(26)18(28-20)15-8-10-25(23-15)13-5-3-2-4-6-13/h2-7,9-11,16-18,20,26-27H,8H2,1H3/q+1/t16-,17+,18-,20+/m0/s1
InChIKeyPCBQDNMLWWNBMZ-HLNWXESRSA-N
XLogP1.53
TPSA95.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1-phenyl-4H-pyrazol-1-ium-3-yl)oxolane-3,4-diol with MolForge

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Related Compounds

2-[cyclopropyl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139538535
5-[cyclopropyl(hydroxy)methyl]-4-methyl-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol
CID 122522223
2-[hydroxy-(6-methyl-3-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139538489
(2R,3S,4R,5R)-2-[(3-fluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139519001
2-[amino-(3,4-difluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496916
CID 161305232
CID 161305232
(2R,3S,4R,5R)-2-[(S)-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(hydroxy)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 162505668
(2S,3S,4R,5R)-2-[(1R)-5-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139488492
(2S,3S,4R,5R)-2-[(1R)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139488438
(2S,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496783
(2R,3R,5S)-5-[(R)-(3-fluorophenyl)-hydroxymethyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol
CID 163496401
(2R,3S,4R,5R)-2-[hydroxy-(2-methyl-4-pyridinyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139519006

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1-phenyl-4H-pyrazol-1-ium-3-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1-phenyl-4H-pyrazol-1-ium-3-yl)oxolane-3,4-diol (CID 140735420) is (2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1-phenyl-4H-pyrazol-1-ium-3-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1-phenyl-4H-pyrazol-1-ium-3-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1-phenyl-4H-pyrazol-1-ium-3-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2[C@@H]1O[C@@H](C2=N[N+](c3ccccc3)=CC2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1-phenyl-4H-pyrazol-1-ium-3-yl)oxolane-3,4-diol?
The InChIKey is PCBQDNMLWWNBMZ-HLNWXESRSA-N. The full InChI is InChI=1S/C20H20N5O3/c1-12-14-7-9-24(19(14)22-11-21-12)20-17(27)16(26)18(28-20)15-8-10-25(23-15)13-5-3-2-4-6-13/h2-7,9-11,16-18,20,26-27H,8H2,1H3/q+1/t16-,17+,18-,20+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1-phenyl-4H-pyrazol-1-ium-3-yl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1-phenyl-4H-pyrazol-1-ium-3-yl)oxolane-3,4-diol has a molecular weight of 378.41 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(1-phenyl-4H-pyrazol-1-ium-3-yl)oxolane-3,4-diol is sourced from PubChem (CID 140735420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).