[(2R,4R,5R,6S)-10-imino-4-(phosphonooxymethyl)-3-oxa-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate

C9H13N3O9P2S — CID 137319840

IUPAC[(2R,4R,5R,6S)-10-imino-4-(phosphonooxymethyl)-3-oxa-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate
SMILES[H]/N=c1\ccn2c(n1)S[C@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O[C@H]12
InChIInChI=1S/C9H13N3O9P2S/c10-5-1-2-12-8-7(24-9(12)11-5)6(21-23(16,17)18)4(20-8)3-19-22(13,14)15/h1-2,4,6-8,10H,3H2,(H2,13,14,15)(H2,16,17,18)/b10-5+/t4-,6-,7+,8-/m1/s1
InChIKeyOPHRVXUEGWRZJU-PJNBIRNISA-N
MW401.23 g/mol
LogP-0.68
Rot. Bonds5

About [(2R,4R,5R,6S)-10-imino-4-(phosphonooxymethyl)-3-oxa-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate

[(2R,4R,5R,6S)-10-imino-4-(phosphonooxymethyl)-3-oxa-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate (PubChem CID 137319840) has the molecular formula C9H13N3O9P2S and a molecular weight of 401.23 g/mol. Its IUPAC name is [(2R,4R,5R,6S)-10-imino-4-(phosphonooxymethyl)-3-oxa-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,4R,5R,6S)-10-imino-4-(phosphonooxymethyl)-3-oxa-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate
PubChem CID137319840
Molecular FormulaC9H13N3O9P2S
Molecular Weight401.23 g/mol
Exact Mass400.98
IUPAC Name[(2R,4R,5R,6S)-10-imino-4-(phosphonooxymethyl)-3-oxa-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate
SMILES[H]/N=c1\ccn2c(n1)S[C@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O[C@H]12
InChIInChI=1S/C9H13N3O9P2S/c10-5-1-2-12-8-7(24-9(12)11-5)6(21-23(16,17)18)4(20-8)3-19-22(13,14)15/h1-2,4,6-8,10H,3H2,(H2,13,14,15)(H2,16,17,18)/b10-5+/t4-,6-,7+,8-/m1/s1
InChIKeyOPHRVXUEGWRZJU-PJNBIRNISA-N
XLogP-0.68
TPSA184.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.23
LogP ≤ 5-0.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,4R,5R,6S)-10-imino-4-(phosphonooxymethyl)-3-oxa-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate with MolForge

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Related Compounds

potassium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4-iminopyrimidin-2-olate
CID 176507774
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 175676082
disodium;[[[3,4-dihydroxy-5-(4-imino-2-oxidopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 131674894
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 136504384
[(3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 136598770
[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,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(trioxidanylmethyl)oxolan-3-yl] dihydrogen phosphate
CID 87389348
[(2R,4R,5R,6S)-4-[[butoxy(hydroxy)phosphoryl]oxymethyl]-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] tetradecanoate
CID 56679622
[(3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 53481031
D-Cytidine 5'-monophosphate disodium salt
CID 66820829

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R,6S)-10-imino-4-(phosphonooxymethyl)-3-oxa-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate?
The IUPAC name of [(2R,4R,5R,6S)-10-imino-4-(phosphonooxymethyl)-3-oxa-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate (CID 137319840) is [(2R,4R,5R,6S)-10-imino-4-(phosphonooxymethyl)-3-oxa-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,4R,5R,6S)-10-imino-4-(phosphonooxymethyl)-3-oxa-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,4R,5R,6S)-10-imino-4-(phosphonooxymethyl)-3-oxa-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate is [H]/N=c1\ccn2c(n1)S[C@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O[C@H]12.
What is the InChIKey of [(2R,4R,5R,6S)-10-imino-4-(phosphonooxymethyl)-3-oxa-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate?
The InChIKey is OPHRVXUEGWRZJU-PJNBIRNISA-N. The full InChI is InChI=1S/C9H13N3O9P2S/c10-5-1-2-12-8-7(24-9(12)11-5)6(21-23(16,17)18)4(20-8)3-19-22(13,14)15/h1-2,4,6-8,10H,3H2,(H2,13,14,15)(H2,16,17,18)/b10-5+/t4-,6-,7+,8-/m1/s1.
What are the key properties of [(2R,4R,5R,6S)-10-imino-4-(phosphonooxymethyl)-3-oxa-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate?
[(2R,4R,5R,6S)-10-imino-4-(phosphonooxymethyl)-3-oxa-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate has a molecular weight of 401.23 g/mol, XLogP of -0.68, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R,6S)-10-imino-4-(phosphonooxymethyl)-3-oxa-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] dihydrogen phosphate is sourced from PubChem (CID 137319840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).