(2R,3S,5R)-2-(hydroxymethyl)-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-3-ol

C21H18N4O3 — CID 177433422

IUPAC(2R,3S,5R)-2-(hydroxymethyl)-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2cc3c4c(ncnc42)Nc2cc4ccccc4cc2-3)C[C@@H]1O
InChIInChI=1S/C21H18N4O3/c26-9-17-16(27)7-18(28-17)25-8-14-13-5-11-3-1-2-4-12(11)6-15(13)24-20-19(14)21(25)23-10-22-20/h1-6,8,10,16-18,26-27H,7,9H2,(H,22,23,24)/t16-,17+,18+/m0/s1
InChIKeyRPUNTKUAQLERBW-RCCFBDPRSA-N
MW374.40 g/mol
LogP2.95
Rot. Bonds2

About (2R,3S,5R)-2-(hydroxymethyl)-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-3-ol

(2R,3S,5R)-2-(hydroxymethyl)-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-3-ol (PubChem CID 177433422) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is (2R,3S,5R)-2-(hydroxymethyl)-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-2-(hydroxymethyl)-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-3-ol
PubChem CID177433422
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name(2R,3S,5R)-2-(hydroxymethyl)-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-3-ol
SMILESOC[C@H]1O[C@@H](n2cc3c4c(ncnc42)Nc2cc4ccccc4cc2-3)C[C@@H]1O
InChIInChI=1S/C21H18N4O3/c26-9-17-16(27)7-18(28-17)25-8-14-13-5-11-3-1-2-4-12(11)6-15(13)24-20-19(14)21(25)23-10-22-20/h1-6,8,10,16-18,26-27H,7,9H2,(H,22,23,24)/t16-,17+,18+/m0/s1
InChIKeyRPUNTKUAQLERBW-RCCFBDPRSA-N
XLogP2.95
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3S,5R)-2-(hydroxymethyl)-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-3-ol with MolForge

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Related Compounds

[3,4-dihydroxy-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 174253150
[[(2R,5R)-3,4-dihydroxy-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174253222
(2R,3S,5R)-5-[4-amino-5-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 25034080
(2R,3S,5R)-5-(4-amino-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 66553827
(2S,3R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154810042
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 72614501
(2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 15289169
2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137251469
(2R,5R)-5-(4-amino-5-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 177120509
(2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 54435537
4-amino-8-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 142827493
2-[5-fluoro-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-1-phenylethanone
CID 161000189

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-3-ol (CID 177433422) is (2R,3S,5R)-2-(hydroxymethyl)-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-2-(hydroxymethyl)-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-2-(hydroxymethyl)-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-3-ol is OC[C@H]1O[C@@H](n2cc3c4c(ncnc42)Nc2cc4ccccc4cc2-3)C[C@@H]1O.
What is the InChIKey of (2R,3S,5R)-2-(hydroxymethyl)-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-3-ol?
The InChIKey is RPUNTKUAQLERBW-RCCFBDPRSA-N. The full InChI is InChI=1S/C21H18N4O3/c26-9-17-16(27)7-18(28-17)25-8-14-13-5-11-3-1-2-4-12(11)6-15(13)24-20-19(14)21(25)23-10-22-20/h1-6,8,10,16-18,26-27H,7,9H2,(H,22,23,24)/t16-,17+,18+/m0/s1.
What are the key properties of (2R,3S,5R)-2-(hydroxymethyl)-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-3-ol?
(2R,3S,5R)-2-(hydroxymethyl)-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-3-ol has a molecular weight of 374.40 g/mol, XLogP of 2.95, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(hydroxymethyl)-5-(12,14,16,18-tetrazapentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(19),2,4,6,8,10,13(20),14,16-nonaen-18-yl)oxolan-3-ol is sourced from PubChem (CID 177433422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).