[(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

C18H31N3O13P2 — CID 6857412

IUPAC[(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
SMILESCc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3O[C@H](C)C[C@H](N(C)C)[C@H]3O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/t10-,11+,12-,13-,14-,15-,17?/m1/s1
InChIKeyFFPCARSBUVGIOB-OMWFUQQHSA-N
MW559.40 g/mol
LogP-0.83
Rot. Bonds9

About [(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

[(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 (PubChem CID 6857412) has the molecular formula C18H31N3O13P2 and a molecular weight of 559.40 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID6857412
Molecular FormulaC18H31N3O13P2
Molecular Weight559.40 g/mol
Exact Mass559.13
IUPAC Name[(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
SMILESCc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3O[C@H](C)C[C@H](N(C)C)[C@H]3O)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/t10-,11+,12-,13-,14-,15-,17?/m1/s1
InChIKeyFFPCARSBUVGIOB-OMWFUQQHSA-N
XLogP-0.83
TPSA219.31 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.40
LogP ≤ 5-0.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[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
[(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,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
[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
Thymidine-5'-diphosphate-D-viosamine disodium salt
CID 172642549
[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
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfanyloxan-2-yl] [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
CID 89290044

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3O[C@H](C)C[C@H](N(C)C)[C@H]3O)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(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?
The InChIKey is FFPCARSBUVGIOB-OMWFUQQHSA-N. The full InChI is InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/t10-,11+,12-,13-,14-,15-,17?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 559.40 g/mol, XLogP of -0.83, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 6857412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).