1-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethyl dihydrogen phosphate

C14H23N2O9P — CID 126576968

IUPAC1-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethyl dihydrogen phosphate
SMILESCOC1[C@@H](OC(C)C)[C@@H](C(C)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C14H23N2O9P/c1-7(2)23-11-10(8(3)25-26(19,20)21)24-13(12(11)22-4)16-6-5-9(17)15-14(16)18/h5-8,10-13H,1-4H3,(H,15,17,18)(H2,19,20,21)/t8?,10-,11+,12?,13-/m1/s1
InChIKeyMOTYQYKRIDFQRG-GJCHWOHRSA-N
MW394.32 g/mol
LogP-0.26
Rot. Bonds7

About 1-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethyl dihydrogen phosphate

1-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethyl dihydrogen phosphate (PubChem CID 126576968) has the molecular formula C14H23N2O9P and a molecular weight of 394.32 g/mol. Its IUPAC name is 1-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name1-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethyl dihydrogen phosphate
PubChem CID126576968
Molecular FormulaC14H23N2O9P
Molecular Weight394.32 g/mol
Exact Mass394.11
IUPAC Name1-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethyl dihydrogen phosphate
SMILESCOC1[C@@H](OC(C)C)[C@@H](C(C)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C14H23N2O9P/c1-7(2)23-11-10(8(3)25-26(19,20)21)24-13(12(11)22-4)16-6-5-9(17)15-14(16)18/h5-8,10-13H,1-4H3,(H,15,17,18)(H2,19,20,21)/t8?,10-,11+,12?,13-/m1/s1
InChIKeyMOTYQYKRIDFQRG-GJCHWOHRSA-N
XLogP-0.26
TPSA149.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl] dihydrogen phosphate
CID 122600466
1-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethyl dihydrogen phosphate
CID 139337736
[(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methoxyphosphinic acid
CID 174010645
1-[(2R,5R)-5-ethyl-3-methoxy-4-propan-2-yloxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174076442
1-[(2R,3S,5S)-5-[(1S)-1-hydroxyethyl]-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 174080126
[(1S)-4-amino-1-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]butyl] dihydrogen phosphate
CID 177440151
1-[5-(2,4-dioxopyrimidin-1-yl)-3-[methoxy(methyl)-λ3-iodanyl]oxolan-2-yl]ethyl dihydrogen phosphate
CID 166548092
[(E)-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]iminomethyl]-methoxyphosphinic acid
CID 177266869
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 153213214
1-[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]-N-methylmethanesulfonamide
CID 167095243
2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]-N-methylethanesulfonamide
CID 164788422
[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(2-phosphonatocyclopropyl)oxolan-3-yl] propan-2-yl phosphate
CID 176803340

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethyl dihydrogen phosphate?
The IUPAC name of 1-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethyl dihydrogen phosphate (CID 126576968) is 1-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethyl dihydrogen phosphate.
What is the SMILES notation for 1-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethyl dihydrogen phosphate?
The canonical SMILES for 1-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethyl dihydrogen phosphate is COC1[C@@H](OC(C)C)[C@@H](C(C)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethyl dihydrogen phosphate?
The InChIKey is MOTYQYKRIDFQRG-GJCHWOHRSA-N. The full InChI is InChI=1S/C14H23N2O9P/c1-7(2)23-11-10(8(3)25-26(19,20)21)24-13(12(11)22-4)16-6-5-9(17)15-14(16)18/h5-8,10-13H,1-4H3,(H,15,17,18)(H2,19,20,21)/t8?,10-,11+,12?,13-/m1/s1.
What are the key properties of 1-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethyl dihydrogen phosphate?
1-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethyl dihydrogen phosphate has a molecular weight of 394.32 g/mol, XLogP of -0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethyl dihydrogen phosphate is sourced from PubChem (CID 126576968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).