6-[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

C24H20N4O12 — CID 46918078

IUPAC6-[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
SMILESCOc1c(O)cc2c(=O)oc3c(OC)c(O[C@H]4[C@H](O)[C@@H](n5cnc(N)nc5=O)O[C@@H]4CO)cc4c(=O)oc1c2c34
InChIInChI=1S/C24H20N4O12/c1-35-15-9(30)3-7-12-13-8(22(33)39-18(12)15)4-10(17(36-2)19(13)40-21(7)32)37-16-11(5-29)38-20(14(16)31)28-6-26-23(25)27-24(28)34/h3-4,6,11,14,16,20,29-31H,5H2,1-2H3,(H2,25,27,34)/t11-,14+,16-,20+/m1/s1
InChIKeyGJXXZBUJFOZSSD-JZMPUWBSSA-N
MW556.44 g/mol
LogP-0.55
Rot. Bonds6

About 6-[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

6-[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione (PubChem CID 46918078) has the molecular formula C24H20N4O12 and a molecular weight of 556.44 g/mol. Its IUPAC name is 6-[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione.

Molecular Properties

Compound Name6-[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
PubChem CID46918078
Molecular FormulaC24H20N4O12
Molecular Weight556.44 g/mol
Exact Mass556.11
IUPAC Name6-[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
SMILESCOc1c(O)cc2c(=O)oc3c(OC)c(O[C@H]4[C@H](O)[C@@H](n5cnc(N)nc5=O)O[C@@H]4CO)cc4c(=O)oc1c2c34
InChIInChI=1S/C24H20N4O12/c1-35-15-9(30)3-7-12-13-8(22(33)39-18(12)15)4-10(17(36-2)19(13)40-21(7)32)37-16-11(5-29)38-20(14(16)31)28-6-26-23(25)27-24(28)34/h3-4,6,11,14,16,20,29-31H,5H2,1-2H3,(H2,25,27,34)/t11-,14+,16-,20+/m1/s1
InChIKeyGJXXZBUJFOZSSD-JZMPUWBSSA-N
XLogP-0.55
TPSA231.83 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.44
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-hydroxy-7,14-dimethoxy-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 91048466
4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one
CID 77227669
6-hydroxy-7,14-dimethoxy-13-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 163032229
4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 158812612
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 1805
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 67397647
4-(15N)azanyl-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-(1,3,5-15N3)1,3,5-triazin-2-one
CID 57369194
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;hydrochloride
CID 174941863
6,14-dihydroxy-7-methoxy-13-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 22524197
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;molecular nitrogen
CID 141254642
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 66944209
4-amino-1-[(2R,3R,4S,5R)-5-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,3,5-triazin-2-one
CID 169433688

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione?
The IUPAC name of 6-[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione (CID 46918078) is 6-[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione.
What is the SMILES notation for 6-[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione?
The canonical SMILES for 6-[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione is COc1c(O)cc2c(=O)oc3c(OC)c(O[C@H]4[C@H](O)[C@@H](n5cnc(N)nc5=O)O[C@@H]4CO)cc4c(=O)oc1c2c34.
What is the InChIKey of 6-[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione?
The InChIKey is GJXXZBUJFOZSSD-JZMPUWBSSA-N. The full InChI is InChI=1S/C24H20N4O12/c1-35-15-9(30)3-7-12-13-8(22(33)39-18(12)15)4-10(17(36-2)19(13)40-21(7)32)37-16-11(5-29)38-20(14(16)31)28-6-26-23(25)27-24(28)34/h3-4,6,11,14,16,20,29-31H,5H2,1-2H3,(H2,25,27,34)/t11-,14+,16-,20+/m1/s1.
What are the key properties of 6-[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione?
6-[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione has a molecular weight of 556.44 g/mol, XLogP of -0.55, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-13-hydroxy-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione is sourced from PubChem (CID 46918078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).