10-[(2S,3S)-2,3-dihydroxy-3-[(4R)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione

C17H19N4O8P — CID 11026517

IUPAC10-[(2S,3S)-2,3-dihydroxy-3-[(4R)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]3COP(=O)(O)O3)c2cc1C
InChIInChI=1S/C17H19N4O8P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(24)20-17(25)19-15)5-11(22)14(23)12-6-28-30(26,27)29-12/h3-4,11-12,14,22-23H,5-6H2,1-2H3,(H,26,27)(H,20,24,25)/t11-,12+,14-/m0/s1
InChIKeyCVZKYDYRJQYYDJ-SCRDCRAPSA-N
MW438.33 g/mol
LogP-0.56
Rot. Bonds4

About 10-[(2S,3S)-2,3-dihydroxy-3-[(4R)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione

10-[(2S,3S)-2,3-dihydroxy-3-[(4R)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (PubChem CID 11026517) has the molecular formula C17H19N4O8P and a molecular weight of 438.33 g/mol. Its IUPAC name is 10-[(2S,3S)-2,3-dihydroxy-3-[(4R)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name10-[(2S,3S)-2,3-dihydroxy-3-[(4R)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
PubChem CID11026517
Molecular FormulaC17H19N4O8P
Molecular Weight438.33 g/mol
Exact Mass438.09
IUPAC Name10-[(2S,3S)-2,3-dihydroxy-3-[(4R)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]3COP(=O)(O)O3)c2cc1C
InChIInChI=1S/C17H19N4O8P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(24)20-17(25)19-15)5-11(22)14(23)12-6-28-30(26,27)29-12/h3-4,11-12,14,22-23H,5-6H2,1-2H3,(H,26,27)(H,20,24,25)/t11-,12+,14-/m0/s1
InChIKeyCVZKYDYRJQYYDJ-SCRDCRAPSA-N
XLogP-0.56
TPSA176.86 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[(2S,3S)-2,3-dihydroxy-3-[(4R)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The IUPAC name of 10-[(2S,3S)-2,3-dihydroxy-3-[(4R)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (CID 11026517) is 10-[(2S,3S)-2,3-dihydroxy-3-[(4R)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.
What is the SMILES notation for 10-[(2S,3S)-2,3-dihydroxy-3-[(4R)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The canonical SMILES for 10-[(2S,3S)-2,3-dihydroxy-3-[(4R)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]3COP(=O)(O)O3)c2cc1C.
What is the InChIKey of 10-[(2S,3S)-2,3-dihydroxy-3-[(4R)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The InChIKey is CVZKYDYRJQYYDJ-SCRDCRAPSA-N. The full InChI is InChI=1S/C17H19N4O8P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(24)20-17(25)19-15)5-11(22)14(23)12-6-28-30(26,27)29-12/h3-4,11-12,14,22-23H,5-6H2,1-2H3,(H,26,27)(H,20,24,25)/t11-,12+,14-/m0/s1.
What are the key properties of 10-[(2S,3S)-2,3-dihydroxy-3-[(4R)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
10-[(2S,3S)-2,3-dihydroxy-3-[(4R)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione has a molecular weight of 438.33 g/mol, XLogP of -0.56, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2S,3S)-2,3-dihydroxy-3-[(4R)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphospholan-4-yl]propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 11026517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).