[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate

C19H28N6O15P2 — CID 162861933

IUPAC[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
SMILESCO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2OP(=O)(O)O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C19H28N6O15P2/c1-35-15-14(8(6-26)37-17(15)25-5-3-11(21)23-19(25)29)40-42(33,34)36-7-9-13(39-41(30,31)32)12(27)16(38-9)24-4-2-10(20)22-18(24)28/h2-5,8-9,12-17,26-27H,6-7H2,1H3,(H,33,34)(H2,20,22,28)(H2,21,23,29)(H2,30,31,32)/t8-,9-,12-,13-,14-,15-,16-,17-/m1/s1
InChIKeyHJCJPBBVOQLDFO-RTGFKBDUSA-N
MW642.41 g/mol
LogP-3.19
Rot. Bonds11

About [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate

[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 162861933) has the molecular formula C19H28N6O15P2 and a molecular weight of 642.41 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID162861933
Molecular FormulaC19H28N6O15P2
Molecular Weight642.41 g/mol
Exact Mass642.11
IUPAC Name[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
SMILESCO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2OP(=O)(O)O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C19H28N6O15P2/c1-35-15-14(8(6-26)37-17(15)25-5-3-11(21)23-19(25)29)40-42(33,34)36-7-9-13(39-41(30,31)32)12(27)16(38-9)24-4-2-10(20)22-18(24)28/h2-5,8-9,12-17,26-27H,6-7H2,1H3,(H,33,34)(H2,20,22,28)(H2,21,23,29)(H2,30,31,32)/t8-,9-,12-,13-,14-,15-,16-,17-/m1/s1
InChIKeyHJCJPBBVOQLDFO-RTGFKBDUSA-N
XLogP-3.19
TPSA312.49 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.41
LogP ≤ 5-3.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate with MolForge

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Related Compounds

[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 163027163
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl ethyl hydrogen phosphate
CID 101343631
[(2R,3R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate
CID 11766242
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 101108711
[(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 143830951
[(3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 53481031
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 102395866
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(trioxidanylmethyl)oxolan-3-yl] dihydrogen phosphate
CID 87389348
4-amino-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 102439567
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-methyloxolan-3-yl] dihydrogen phosphate
CID 66985368
4-amino-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67175693
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 57300571

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate (CID 162861933) is [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate is CO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2OP(=O)(O)O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is HJCJPBBVOQLDFO-RTGFKBDUSA-N. The full InChI is InChI=1S/C19H28N6O15P2/c1-35-15-14(8(6-26)37-17(15)25-5-3-11(21)23-19(25)29)40-42(33,34)36-7-9-13(39-41(30,31)32)12(27)16(38-9)24-4-2-10(20)22-18(24)28/h2-5,8-9,12-17,26-27H,6-7H2,1H3,(H,33,34)(H2,20,22,28)(H2,21,23,29)(H2,30,31,32)/t8-,9-,12-,13-,14-,15-,16-,17-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate?
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 642.41 g/mol, XLogP of -3.19, 11 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 162861933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).