(3R,4S,5R)-2-[(5R)-2-amino-4-methylidene-5H-pyrimidin-5-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol

C14H24N3O3P — CID 90181141

IUPAC(3R,4S,5R)-2-[(5R)-2-amino-4-methylidene-5H-pyrimidin-5-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
SMILESC=C1N=C(N)N=C[C@@H]1C1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H24N3O3P/c1-8-9(7-16-14(15)17-8)13-12(19)11(18)10(20-13)5-6-21(2,3)4/h7,9-13,18-19H,1-2,5-6H2,3-4H3,(H2,15,17)/t9-,10+,11+,12+,13?/m0/s1
InChIKeyPXSBHOLVBWIOBQ-ZLUZDFLPSA-N
MW313.34 g/mol
LogP0.10
Rot. Bonds4

About (3R,4S,5R)-2-[(5R)-2-amino-4-methylidene-5H-pyrimidin-5-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol

(3R,4S,5R)-2-[(5R)-2-amino-4-methylidene-5H-pyrimidin-5-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol (PubChem CID 90181141) has the molecular formula C14H24N3O3P and a molecular weight of 313.34 g/mol. Its IUPAC name is (3R,4S,5R)-2-[(5R)-2-amino-4-methylidene-5H-pyrimidin-5-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[(5R)-2-amino-4-methylidene-5H-pyrimidin-5-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
PubChem CID90181141
Molecular FormulaC14H24N3O3P
Molecular Weight313.34 g/mol
Exact Mass313.16
IUPAC Name(3R,4S,5R)-2-[(5R)-2-amino-4-methylidene-5H-pyrimidin-5-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
SMILESC=C1N=C(N)N=C[C@@H]1C1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H24N3O3P/c1-8-9(7-16-14(15)17-8)13-12(19)11(18)10(20-13)5-6-21(2,3)4/h7,9-13,18-19H,1-2,5-6H2,3-4H3,(H2,15,17)/t9-,10+,11+,12+,13?/m0/s1
InChIKeyPXSBHOLVBWIOBQ-ZLUZDFLPSA-N
XLogP0.10
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[(5R)-2-amino-4-methylidene-5H-pyrimidin-5-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[(5R)-2-amino-4-methylidene-5H-pyrimidin-5-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol (CID 90181141) is (3R,4S,5R)-2-[(5R)-2-amino-4-methylidene-5H-pyrimidin-5-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[(5R)-2-amino-4-methylidene-5H-pyrimidin-5-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[(5R)-2-amino-4-methylidene-5H-pyrimidin-5-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol is C=C1N=C(N)N=C[C@@H]1C1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-2-[(5R)-2-amino-4-methylidene-5H-pyrimidin-5-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol?
The InChIKey is PXSBHOLVBWIOBQ-ZLUZDFLPSA-N. The full InChI is InChI=1S/C14H24N3O3P/c1-8-9(7-16-14(15)17-8)13-12(19)11(18)10(20-13)5-6-21(2,3)4/h7,9-13,18-19H,1-2,5-6H2,3-4H3,(H2,15,17)/t9-,10+,11+,12+,13?/m0/s1.
What are the key properties of (3R,4S,5R)-2-[(5R)-2-amino-4-methylidene-5H-pyrimidin-5-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol?
(3R,4S,5R)-2-[(5R)-2-amino-4-methylidene-5H-pyrimidin-5-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol has a molecular weight of 313.34 g/mol, XLogP of 0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[(5R)-2-amino-4-methylidene-5H-pyrimidin-5-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol is sourced from PubChem (CID 90181141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).