N-[(2S,4R,5R)-2-[[[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]acetamide

C21H35N3O13P2 — CID 59783036

IUPACN-[(2S,4R,5R)-2-[[[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]acetamide
SMILESC=C1NC(=O)C=CN1C1OC(COP(C)(=O)OP(C)(=O)O[C@@H]2OC(CC)[C@H](O)[C@H](O)C2NC(C)=O)C(O)C1O
InChIInChI=1S/C21H35N3O13P2/c1-6-12-16(27)18(29)15(23-11(3)25)21(35-12)36-39(5,32)37-38(4,31)33-9-13-17(28)19(30)20(34-13)24-8-7-14(26)22-10(24)2/h7-8,12-13,15-21,27-30H,2,6,9H2,1,3-5H3,(H,22,26)(H,23,25)/t12?,13?,15?,16-,17?,18+,19?,20?,21-,38?,39?/m0/s1
InChIKeyWMNYJMGXHZRUFI-DMKKNKSASA-N
MW599.47 g/mol
LogP-1.09
Rot. Bonds10

About N-[(2S,4R,5R)-2-[[[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]acetamide

N-[(2S,4R,5R)-2-[[[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]acetamide (PubChem CID 59783036) has the molecular formula C21H35N3O13P2 and a molecular weight of 599.47 g/mol. Its IUPAC name is N-[(2S,4R,5R)-2-[[[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4R,5R)-2-[[[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]acetamide
PubChem CID59783036
Molecular FormulaC21H35N3O13P2
Molecular Weight599.47 g/mol
Exact Mass599.16
IUPAC NameN-[(2S,4R,5R)-2-[[[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]acetamide
SMILESC=C1NC(=O)C=CN1C1OC(COP(C)(=O)OP(C)(=O)O[C@@H]2OC(CC)[C@H](O)[C@H](O)C2NC(C)=O)C(O)C1O
InChIInChI=1S/C21H35N3O13P2/c1-6-12-16(27)18(29)15(23-11(3)25)21(35-12)36-39(5,32)37-38(4,31)33-9-13-17(28)19(30)20(34-13)24-8-7-14(26)22-10(24)2/h7-8,12-13,15-21,27-30H,2,6,9H2,1,3-5H3,(H,22,26)(H,23,25)/t12?,13?,15?,16-,17?,18+,19?,20?,21-,38?,39?/m0/s1
InChIKeyWMNYJMGXHZRUFI-DMKKNKSASA-N
XLogP-1.09
TPSA222.65 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500599.47
LogP ≤ 5-1.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[(2S,4R,5R)-2-[[[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,5R)-2-[[[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2S,4R,5R)-2-[[[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]acetamide (CID 59783036) is N-[(2S,4R,5R)-2-[[[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,4R,5R)-2-[[[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,4R,5R)-2-[[[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]acetamide is C=C1NC(=O)C=CN1C1OC(COP(C)(=O)OP(C)(=O)O[C@@H]2OC(CC)[C@H](O)[C@H](O)C2NC(C)=O)C(O)C1O.
What is the InChIKey of N-[(2S,4R,5R)-2-[[[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]acetamide?
The InChIKey is WMNYJMGXHZRUFI-DMKKNKSASA-N. The full InChI is InChI=1S/C21H35N3O13P2/c1-6-12-16(27)18(29)15(23-11(3)25)21(35-12)36-39(5,32)37-38(4,31)33-9-13-17(28)19(30)20(34-13)24-8-7-14(26)22-10(24)2/h7-8,12-13,15-21,27-30H,2,6,9H2,1,3-5H3,(H,22,26)(H,23,25)/t12?,13?,15?,16-,17?,18+,19?,20?,21-,38?,39?/m0/s1.
What are the key properties of N-[(2S,4R,5R)-2-[[[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]acetamide?
N-[(2S,4R,5R)-2-[[[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]acetamide has a molecular weight of 599.47 g/mol, XLogP of -1.09, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,5R)-2-[[[3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-methylphosphoryl]oxy-6-ethyl-4,5-dihydroxyoxan-3-yl]acetamide is sourced from PubChem (CID 59783036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).