Thymidine-5'-diphosphate-D-viosamine disodium salt

C16H27N3Na2O14P2 — CID 172642549

IUPAC—
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)[C@@H](N)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O.[Na].[Na]
InChIInChI=1S/C16H27N3O14P2.2Na/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15;;/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24);;/t7-,8+,9-,10-,11-,12+,13-,15-;;/m1../s1
InChIKeyZDDKTTRDTDJLEB-GGXPPOHZSA-N
MW593.33 g/mol
LogP-3.22
Rot. Bonds8

About Thymidine-5'-diphosphate-D-viosamine disodium salt

Thymidine-5'-diphosphate-D-viosamine disodium salt (PubChem CID 172642549) has the molecular formula C16H27N3Na2O14P2 and a molecular weight of 593.33 g/mol.

Molecular Properties

Compound NameThymidine-5'-diphosphate-D-viosamine disodium salt
PubChem CID172642549
Molecular FormulaC16H27N3Na2O14P2
Molecular Weight593.33 g/mol
Exact Mass593.08
IUPAC Name—
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)[C@@H](N)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O.[Na].[Na]
InChIInChI=1S/C16H27N3O14P2.2Na/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15;;/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24);;/t7-,8+,9-,10-,11-,12+,13-,15-;;/m1../s1
InChIKeyZDDKTTRDTDJLEB-GGXPPOHZSA-N
XLogP-3.22
TPSA262.32 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500593.33
LogP ≤ 5-3.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
CID 162820759
[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
CID 25150859
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate
CID 101488591
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-(methylamino)oxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
CID 72943179
[(2S,4S,5R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
CID 59997807
[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
CID 20776681
[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 89291379
[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
CID 45479250
[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[[(2R,3S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
CID 10166044
[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
CID 6857412
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo(1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 169494030
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;methane
CID 159476288

Frequently Asked Questions

What is the IUPAC name of Thymidine-5'-diphosphate-D-viosamine disodium salt?
The IUPAC name of Thymidine-5'-diphosphate-D-viosamine disodium salt (CID 172642549) is not available.
What is the SMILES notation for Thymidine-5'-diphosphate-D-viosamine disodium salt?
The canonical SMILES for Thymidine-5'-diphosphate-D-viosamine disodium salt is Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)[C@@H](N)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O.[Na].[Na].
What is the InChIKey of Thymidine-5'-diphosphate-D-viosamine disodium salt?
The InChIKey is ZDDKTTRDTDJLEB-GGXPPOHZSA-N. The full InChI is InChI=1S/C16H27N3O14P2.2Na/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15;;/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24);;/t7-,8+,9-,10-,11-,12+,13-,15-;;/m1../s1.
What are the key properties of Thymidine-5'-diphosphate-D-viosamine disodium salt?
Thymidine-5'-diphosphate-D-viosamine disodium salt has a molecular weight of 593.33 g/mol, XLogP of -3.22, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for Thymidine-5'-diphosphate-D-viosamine disodium salt is sourced from PubChem (CID 172642549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).